4-(2,4-difluoro-3'-(hydroxymethyl)-[1,1'-biphenyl]-3-carboxamido)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

ID: ALA4758499

PubChem CID: 162656458

Max Phase: Preclinical

Molecular Formula: C24H17F3N4O3

Molecular Weight: 466.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2cccc(CO)c2)c1F

Standard InChI:  InChI=1S/C24H17F3N4O3/c25-15-4-6-16(7-5-15)29-24(34)22-19(11-28-31-22)30-23(33)20-18(26)9-8-17(21(20)27)14-3-1-2-13(10-14)12-32/h1-11,32H,12H2,(H,28,31)(H,29,34)(H,30,33)

Standard InChI Key:  XQGRRZAMCBAEKL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.5890  -23.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2970  -23.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.1005  -18.5532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.2968  -24.2501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.8828  -23.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1751  -23.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4676  -23.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7615  -22.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3 26  1  0
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 31 32  2  0
 32 27  1  0
  2 27  1  0
 29 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758499

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 466.42

Molecular Weight (Monoisotopic): 466.1253

AlogP: 4.49

#Rotatable Bonds: 6

Polar Surface Area: 107.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.28

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 4.15

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.29

References

1. Lin T,Li J,Liu L,Li Y,Jiang H,Chen K,Xu P,Luo C,Zhou B.  (2021)  Design, synthesis, and biological evaluation of 4-benzoylamino-1H-pyrazole-3-carboxamide derivatives as potent CDK2 inhibitors.,  215  [PMID:33611192] [10.1016/j.ejmech.2021.113281]

Source

Source(1):

• Scientific Literature