Markush Structure Search Sample

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Patent FTO Search for the Generic compound

Xxx.jpg

Exact match structures

Structure-1 (12(doc1))

DE4124942

A51.jpg
A61.jpg
  • X1 = A-B-C- C(sp2 carbon), X2 = F-C-D-C(sp2 carbon), X3 = R1-N<, X4 = N, X5 = R2-C(sp2 carbon)
  1. X1: A =H , B = bond, C = (b) under B which is halo substituted phenylene which completely matches with 4th position substituent of the generic compound
  2. X2: D = (b) under B is a phenylene(implies a substituted aryl) and F-C- is a substituent on D. It is clear that this will match with R2 (substituent aryl) at the 5th position of pyrazole of the generic structure
  3. X3: R1 = Q(alkyl) which matches with R1(alkyl) at the 1st position of pyrazole of the generic structure
  4. X4: N which matches with the 2nd position of pyrazole of the generic compound
  5. X5: R2 = Cl, Br which matches with R3(halogen) at the 3 rd position of pyrazole of the generic structure

Structure-2 (9(doc2))

WO2007081019

C11.jpg
C21.jpg

In the above phenyl ring Q is pyrazole.

  • R2= alkyl which matches with R1(alkyl) at 1st position of pyrazole of the generic compound.
  • R4 is halogen which matches with R3(halogen) at 3rd position of pyrazole of the generic compound
  • 4th position of above pyrazole is trihalo substituted aryl which matches with substituent at 4th position of pyrazole of generic compound .
  • 5th position of pyrazole ring is above substituted aryl which matches with R2(substituted aryl) at the 5th position of pyrazole of generic compound.

Structure-3 (125(doc2))

JP11130754

H11.jpg

Consider left side ring the pyrazole ring

  • R1 is 1-4C alkyl which is matching with substituent R1(first position) of the generic structure
  • X is Cl so it is matching with the substituent R3 (second position) of the generic structure
  • R2 is phenyl substituted by halo, 1-4C alkyl, cyano which is matching with the fourth position of the generic structure
  • In the fifth position pyrazole(heteroaryl) is there…which is matching with the substituent R2(fifth position) of the generic structure.

Structure-4 (109(doc2))

WO2006078610

J11.jpg
  • R2 is 1-6C alkyl which is matching with substituent R1(first position) of the generic structure
  • R4 is halo matching with the substituent R3 (second position) of the generic structure
  • R3 is heteroaryl or phenyl substituted by 1-8C alkyl, halo, CN, 1-6C alkoxy which is matching with the fourth position of the generic structure
  • In fifth position substituted aryl ring there, which is matching with the substituent R2(fifth position) of the generic structure.

Structure-5 (128(doc2))

US5827602

A20.jpg
  • R1-R6=H, F, 1-4C alkyl, phenyl
  • R2= 1-4C alkyl which matches with R1(alkyl) at 1st position of pyrazole of the generic structure
  • R5= F which matches with R3(halo)at 1st position of pyrazole of the generic structure
  • R4= phenyl substituted with an electron with drawing group matches with substituent at 4th position of pyrazole of generic structure
  • R3= substituted aryl which matches with R2(substituted aryl) at 5th position of pyrazole of the generic structure

Structure-6 (19(doc2))

US 2007100181

B31.jpg

R1-R2= H, -C2H5 which matches with R1(alkyl) at 1st position of pyrazole of generic structure

R3= halogen which matches with R3(halogen) at 3rd position of pyrazole of generic structure

R4= 6-25C heteroaryl having 1-3 heteroatoms(N)(could be pyridine) with substituents as halo, OH and alkyl which completely resembles substituent at 4th position of pyrazole of the generic structure

R5= 6-25C heteroaryl having 1-3 heteroatoms(N)(could be pyridine) with substituents which resembles R2(substituted aryl) at 5th position of pyrazole of generic structure

Structure-7 (88(doc2))

DE19503827

B71.jpg

Q-R4

Q= above structure

R4= CR5R6R7 where R5= 1-4C alkyl, R6= H so no need of R7

R4 matches with R1(alkyl) at 1st position of pyrazole of generic structure

R1= halo matches with R3(halogen) at 3rd position of pyrazole of generic structure

R2= alkylaryl substituted by halo matches with substituent at 4th position of pyrazole of generic structures

R3= substituted aryl which resembles R2(substituted aryl) at 5th position of pyrazole of generic structure

Structure-8 (86(doc2))

WO9702252

B51.jpg

R1-R2= 1-4C alkyl, H matches with R1(alkyl) at 1st position of pyrazole of generic structure

R3= halogen matches with R3(halogen) at 3rd position of pyrazole of generic structure

R4= phenyl substituted with electron withdrawing group(halogens) matches with substituent at 4th position of pyrazole of generic structures

R5= substituted aryl which resembles R2(substituted aryl) at 5th position of pyrazole of generic structure

Structure-9 (41(doc2))

JP2005216490

A16.jpg
  • R1= lower alkyl which matches with R1(alkyl) at 1st position of pyrazole of the generic structure
  • R2= halogen which matches with R3(halogen) at 3rd position of pyrazole of the generic structure
  • R3= methoxyphenyl which indicates subtituent at 4th position of generic structure
  • R4= methoxy phenyl which matches with R2(substituted aryl)at 5th position of pyrazole of generic structure

Structure-10 (61(doc1))

WO2004063166

E11.jpg
  • Z1= C, Z2= N, Z3= N Which indicates pyrazole ring.
  • R1= Alkyl which matches with R1(alkyl) at the 1st position of pyrazole of the generic compound
  • R32= halo which matches with R3(halogen) at the 3rd position of pyrazole of the generic compound
  • R2(0-8Calkyl) so it may be 0C alkyl implies it is simply a bond, bonded to a substituted phenyl ring which matches with R2(substituted aryl) at the 5th position of pyrazole of the generic structure
  • U is an aliphatic linker(linker means a bond, aliphatic means saturated. So aliphatic linker means saturated bond which implies a single bond) so it is a bond and X is a single bond linked to substituted aryl with halogens and cycloalkyl as substituents which matches with 4th position of pyrazole of the generic compound.

Exact match structures but mentioned as optionally substituted at 4th position of pyrazole of generic structure

Structure-1 (84(doc2))

WO9711952

K11.jpg
A91.jpg
  • R1-R4= 1-8C alkyl, haloalkyl, halo, phenyl(optionally substituted by halo, 1-4C alkyl, haloalkyl, alkoxy,)
  • R1= 1-8C alkyl which matches with R1(1-4C alkyl) at 1st position of pyrazole of generic structure
  • R4= halo which matches with R3(halogen) at 3rd position of pyrazole of generic structure
  • R3= phenyl(optionally substituted by halo, alkoxy) which matches with substituent at 4th position of pyrazole of the generic structure
  • R2= phenyl(optionally substituted) which matches with R2(substituted aryl) at 5th position of pyrazole of the generic structure

Structure-2 (74(doc2))

WO0130154

A71.jpg
  • R1= (1-6C)alkyl which matches with R1(1-4C alkyl) at 1st position of pyrazole of the generic compound
  • R2= halo which matches with R3(halogen) at 3rd position of pyrazole of the generic compound
  • R3= phenyl optionally substituted with halo, 1-6C alkyl, 1-6C alkoxy which matches with substituent at 4th position of pyrazole of the generic compound
  • R4= heterocyclyl containing 1 or 2N and optionally substituted which matches with R2(optionally substituted heteroaryl) at 5th position of the generic compound


Structure-3 (39(doc2))

JP2005272306

A15.jpg
  • A= substituted heteroaryl which matches with R2(substituted aryl) at 5th position of pyrazole of the generic structure
  • R1= alkyl which matches with R1(alkyl) at 1st position of pyrazole of generic structure
  • R3= halogen which matches with R3(halogen) at 3rd position of pyrazole of generic structure
  • R2= phenyl optionally substituted by Y(1-6C alkyl), 1-6C alkoxy and matches with subtituent at 4th position of pyrazole of generic structure

Structure-4 (25(doc2))

US2007066822

B51.jpg

R1-R2= H, -CH3, -C2H5 which matches with R1(alkyl) at 1st position of pyrazole of generic structure

R3= halogen which matches with R3(halogen) at 3rd position of pyrazole of generic structure

R4= 6-25C optionally substituted heteroaryl which resembles substituent at 4th position of pyrazole of the generic structure

R5= optionally substituted 6-25C heteroaryl which resembles R2(substituted aryl) at 5th position of pyrazole of generic structure

Structure-5 (23(doc2))

US2007066854

Z+= pyrazolium (substituted at 1-5 R1-R5)

R1= -CH3, -C2H5 which matches with R1(alkyl) at 1st position of pyrazole of generic structure

R3= halogen which matches with R3(halogen) at 3rd position of pyrazole of generic structure

R4= 6-25C aryl optionally substituted by C2H5, OH which resembles substituent at 4th position of pyrazole of the generic structure

R5= optionally substituted 6-25C heteroaryl which resembles R2(substituted aryl) at 5th position of pyrazole of generic structure  

Structure-6 (90(doc2))

FR2723091

B81.jpg

X= halo, n= 2-4

Z1= N, Z2= CR5, Z4= CR7

R4-R7= alkyl matches with R1(alkyl) at 1st position of pyrazole of generic structure; halogen matches with R3(halogen) at 3rd position of pyrazole of generic structure; optionally substituted aryl which resembles R2(substituted aryl) at 5th position of pyrazole of generic structure and matches with substituent at 4th position of pyrazole of generic structures

Structure-7 (92(doc2))

WO9600218

B91.jpg

Z= a bond,

R4 is a pyrazole with substituents as 1-4C alkyl matches with R1(alkyl) at 1st position of pyrazole of generic structure; halo matches with R3(halogen) at 3rd position of pyrazole of generic structure; optionally substituted aryl which resembles R2(substituted aryl) at 5th position of pyrazole of generic structure and matches with substituent at 4th position of pyrazole of generic structures

Structure-8 (95(doc2))

WO9524403

A11.jpg
  • R1= alkyl which matches with R1(alkyl) at 1st position of pyrazole of the generic structure
  • R3= halo which matches with R3(halogen) at 3rd position of pyrazole of the generic structure
  • R4= heteroaryl optionally substituted indicating substituent at 4th position of pyrazole of the generic structure
  • R5= optionally substituted heteroaryl which matches with R2(optionally substituted heteroaryl) at 5th position of pyrazole of the generic structure

Structure-9 (98(doc2))

JP6345728

A12.jpg
  • A= N, B= CR4
  • R5= 1-6C alkyl which matches with R1(alkyl) at 1st position of pyrazole of the generic structure
  • R3= halogen which matches with R3(halogen) at 3rd position of pyrazole of the generic structure
  • R4= phenyl(optionally substituted by halo, CN, alkoxy)indicating substituent at 4th position of pyrazole of the generic structure
  • R2= optionally substituted phenyl which matches with R2(optionally substituted aryl) at 5th position of pyrazole of the generic structure

Structure-10 (34(doc2))

WO2006084262

It is pyrazolium with substituents

R1-R5= halogen matches with R3(halogen) at 3rd position of pyrazole of generic structure; -C2H5 matches with R1(alkyl) at 1st position of pyrazole of generic structure; 6-20C substituted aryl with substituents as halogen, OH which resembles substituent at 4th position of pyrazole of the generic structure; R5= optionally substituted 6-20C heteroaryl which resembles R2(substituted aryl) at 5th position of pyrazole of generic structure

Relevant structures with missing substituents

Structure-1

JP09204932

I11.jpg
  • R6 is 1-3C alkyl which is matching with substituent R1(first position) of the generic structure
  • R7 doesnt exist.. so it is matching with the second position of the generic structure.
  • R8 is halogen so it is matching with the substituent R3 (second position) of the generic structure
  • R11 is phenyl’’’(substituents are missing)’’’ which is matching with the fourth position of the generic structure
  • R10 is phenyl which is matching with the substituent R2(fifth position) of the generic structure.

Structure-2

WO0018741

A81.jpg
  • Q= pyrazolyl
  • In the above structure the substituted aryl bonded to Q(pyrazolyl) matches with R2(substituted aryl) at 5th position of pyrazole of the generic structure
  • R1= haloalkyl which matches with R1(alkyl) at 1st position of the generic structure
  • R2= aryl optionally substituted with halo, lower alkoxy, CN which matches with substituent at 4th position of pyrazole of the generic structure.
  • But ’’’R3(halogen) of pyrazole of generic structure is missing’’’ in the above structure

Structure-3

EP335381

B13.jpg

D= NR12 , E’’= N, E= CH, E= CH

R12= alkyl matches with R1(alkyl) at 1st position of pyrazole of generic structure

R7= halo matches with R3(halogen) at 3rd position of pyrazole of generic structure

R8= substituted benzene ring matches with substituent at 4th position(but missing substituents) of pyrazole of generic structures

Above pyrazole ring is attached to a substituted aryl matches with R2(substituted aryl) at 5th position of pyrazole of generic structure

Structure-4

US5296484

A13.jpg
  • G= NR20, M= N
  • R11= halo, 1-4C alkyl, phenyl
  • This structure has substituted aryl at 5th position of pyrazole of the generic structure
  • At 4th position of pyrazole i.e.,aryl has no substituents compared to generic structure
  • One more substituent is missing on the pyrazole ring

Structure-5

US2006122256

A14.jpg
  • AR2= pyrazol-4-yl optionally substituted by Q(halo, lower alkyl, phenyl)
  • Q substituted on AR2(pyrazole) indicates R3, R1 and R5 of pyrazole of the generic structure
  • At 4th substituent of pyrazole one substituent is missing and one substituent is varying


Structure-6

JP2004317641

A17.jpg
  • R5= alkyl which matches with R1(alkyl) at 1st position of pyrazole of the generic structure
  • R6= halogen which matches with R3(halogen)at 3rd position of pyrazole of the generic structure
  • R7= phenyl with no substituents. It represents substituent at 4th position of pyrazole of generic structure with substituents missing
  • R8= phenyl which matches with R2(aryl) at 5th position of pyrazole of generic structure

Structure-7

JP2004317640

A18.jpg
  • R5= alkyl which matches with R1(alkyl) at 1st position of pyrazole of the generic structure
  • R6= halogen which matches with R3(halogen)at 3rd position of pyrazole of the generic structure
  • R7= phenyl with no substituents. It represents substituent at 4th position of pyrazole of generic structure with substituents missing
  • R8= phenyl which matches with R2(aryl) at 5th position of pyrazole of generic structure

Structure-8

US2005135045

A19.jpg
  • R= 1-4C alkyl, halogen , phenyl
  • R= alkyl which matches with R1(alkyl) at 1st position of pyrazole of the generic structure
  • R= halogen which matches with R3(halogen)at 3rd position of pyrazole of the generic structure
  • R= phenyl with no substituents. It represents substituent at 4th position of pyrazole of generic structure with substituents missing
  • R= phenyl which matches with R2(aryl) at 5th position of pyrazole of generic structure

Structure-9

WO2006124776

B11.jpg

R1= H, R2= halogen, R3= pyrazole with substituents, R5= H, R6= H

R3 is a pyrazole ring with substituents as:

-CH3 matches with R1(alkyl) of pyrazole of the generic structure

Above ring matches with subtituent at 4th position of pyrazole of the generic structure

R3 and R2 of pyrazole of generic structure are missing

Structure-10

WO2007038363

B21.jpg


R1= H, R2= halogen, R3= pyrazole with substituents, R5= H, R6= H

R3 is defined as 3-25C substituted heteroaryl having 1-3 heteroatoms of N(so can be pyrazole) in which the substituents are -CH3, halogen:

-CH3 matches with R1(alkyl) of pyrazole of the generic structure and halogen matches with R3(halogen) of pyrazole of the generic structure

Above ring matches with subtituent at 4th position of pyrazole of the generic structure

R2(substituted aryl) of pyrazole of generic structure missing

Structure-11

US2007100184

B41.jpg


R1= H

R2= -C2H5 which matches with R1(alkyl) at 1st position of pyrazole of generic structure

R3= halogen which matches with R3(halogen) at 3rd position of pyrazole of generic structure

R4= optionally substituted 6-25C heteroaryl with 1-3 of O, N, S or with 1-3 of CH3, C2H5, 3-25, preferably 3-20C straight , branched or cyclic alkane or alkene optionally substituted with halogens which resembles substituent at 4th position of pyrazole of the generic structure but R7 of pyrazole of generic structure is missing

R5= optionally substituted 6-25C heteroaryl which resembles R2(substituted aryl) at 5th position of pyrazole of generic structure  

Structure-12

US2005020646

B61.jpg

Ra= pyrazolyl optionally substituted with 1-3 substituents of R11 or 1-4C alkyl

R11 is defined as halo matches with R3(halogen) at 3rd position of pyrazole of generic structure; pyridyl which resembles R2(substituted aryl) at 5th position of pyrazole of generic structure; pyridyl matches with substituent at 4th position of pyrazole of generic structures but R7 of generic structure is missing

Structure-13

EP548680

B10.jpg

X1= het

Het = pyrazolyl with substituents alkyl matches with R1(alkyl) at 1st position of pyrazole of generic structure; halo matches with R3(halogen) at 3rd position of pyrazole of generic structure; phenyl matches with substituent at 4th position(but missing substituents) of pyrazole of generic structures

Above aryl ring is a substituent on X1 which resembles R2(substituted aryl) at 5th position of pyrazole of generic structure

Structure-14

WO2003087062

B11.jpg
B11a.jpg

G= above pyrazole

R3= alkyl matches with R1(alkyl) at 1st position of pyrazole of generic structure

R4= halo matches with R3(halogen) at 3rd position of pyrazole of generic structure

R5= phenyl matches with substituent at 4th position(but missing substituents) of pyrazole of generic structures

Above given aryl matches with R2(substituted aryl) at 5th position of pyrazole of generic structure

Structure-15

WO200066562

B12.jpg

R4= alkyl matches with R1(alkyl) at 1st position of pyrazole of generic structure

R5= halo matches with R3(halogen) at 3rd position of pyrazole of generic structure

R6= optionally substituted aryl matches with substituent at 4th position(but missing substituents) of pyrazole of generic structures

Above given aryl matches with R2(substituted aryl) at 5th position of pyrazole of generic structure

Relevant structures with substituent variation

Structure-1

EP0080051

F11.jpg
  • In the above structure D is N & A,A,D are considered as carbons…so it is forming a pyrazole ring.
  • In the first position substituent R is 3-iodopropargyl, so it is matching with the substituent R1( first position) of the generic structure.
  • X is Cl, so it is matching with the substituent R3 (third position) of the generic structure.
  • Y is 3-chloro-2-nitrophenyl which is matching with the ring of the fourth position of the generic structure but here ’’’substituent variation’’’ is there.
  • Z is phenyl, so it is matching with the substituent R2 (fifth position) of the generic structure.

Structure-2

US2005159470

D11.jpg
  • First position: R3 is alkyl, so it is matching with the substituent R1 (first position) of the generic structure.
  • Second position: X is N, so it is matching with second position of the generic structure.
  • Third position: X is CR5 , R5 is halo so it is matching with the substituent R3 (third position) of the generic structure.
  • Fourth position: In fourth position substituted aryl ring is present’’’(but it contains five substituents)’’’, is matching with fourth position of the generic structure.
  • Fifth position: X is CR5, R5 is heteroaryl, so it is matching with substituent R2 (fifth position) of the generic structure.

Other structures

WO2007070607

L11.jpg
  • R1-H,
  • R2 is –C2H5 which matches with R1(alkyl) at 1st position of the generic structure
  • R5 is halo which matches with R3(halogen) at 3rd position of pyrazole of the generic compound
  • R4 is heteroaryl substituted by C2H5(one substituent is missing) matches with substituent at 4th position of the generic structure.
  • R3 is substituted heteroaryl which is matching with the substituent R2(fifth position) of the generic structure