2,4-difluoro-N3-(3-(4-fluorophenylcarbamoyl)-1H-pyrazol-4-yl)-6'-methyl-N3'-(3-morpholinopropyl)biphenyl-3,3'-dicarboxamide

ID: ALA4756704

PubChem CID: 162655751

Max Phase: Preclinical

Molecular Formula: C32H31F3N6O4

Molecular Weight: 620.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)NCCCN2CCOCC2)cc1-c1ccc(F)c(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(F)cc2)c1F

Standard InChI:  InChI=1S/C32H31F3N6O4/c1-19-3-4-20(30(42)36-11-2-12-41-13-15-45-16-14-41)17-24(19)23-9-10-25(34)27(28(23)35)31(43)39-26-18-37-40-29(26)32(44)38-22-7-5-21(33)6-8-22/h3-10,17-18H,2,11-16H2,1H3,(H,36,42)(H,37,40)(H,38,44)(H,39,43)

Standard InChI Key:  IIBICTBSQKVFDN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756704

   ---

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: 620.63

Molecular Weight (Monoisotopic): 620.2359

AlogP: 4.76

#Rotatable Bonds: 10

Polar Surface Area: 128.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.29

CX Basic pKa: 6.99

CX LogP: 4.37

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.69

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