2,4-difluoro-N3-(3-((4-fluorophenyl)carbamoyl)-1H-pyrazol-4-yl)-N3'-(2-(4-methylpiperazin-1-yl)ethyl)-[1,1'-biphenyl]-3,3'-dicarboxamide

ID: ALA4789896

PubChem CID: 162668679

Max Phase: Preclinical

Molecular Formula: C31H30F3N7O3

Molecular Weight: 605.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(CCNC(=O)c2cccc(-c3ccc(F)c(C(=O)Nc4c[nH]nc4C(=O)Nc4ccc(F)cc4)c3F)c2)CC1

Standard InChI:  InChI=1S/C31H30F3N7O3/c1-40-13-15-41(16-14-40)12-11-35-29(42)20-4-2-3-19(17-20)23-9-10-24(33)26(27(23)34)30(43)38-25-18-36-39-28(25)31(44)37-22-7-5-21(32)6-8-22/h2-10,17-18H,11-16H2,1H3,(H,35,42)(H,36,39)(H,37,44)(H,38,43)

Standard InChI Key:  OSFZNJFOHBZGNK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4789896

   ---

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: 605.62

Molecular Weight (Monoisotopic): 605.2362

AlogP: 3.98

#Rotatable Bonds: 9

Polar Surface Area: 122.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.30

CX Basic pKa: 7.80

CX LogP: 3.66

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -1.72

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