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

ID: ALA4781622

PubChem CID: 162664821

Max Phase: Preclinical

Molecular Formula: C31H29F3N6O4

Molecular Weight: 606.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCOCC1)c1cccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)c1

Standard InChI:  InChI=1S/C31H29F3N6O4/c32-21-5-7-22(8-6-21)37-31(43)28-25(18-36-39-28)38-30(42)26-24(33)10-9-23(27(26)34)19-3-1-4-20(17-19)29(41)35-11-2-12-40-13-15-44-16-14-40/h1,3-10,17-18H,2,11-16H2,(H,35,41)(H,36,39)(H,37,43)(H,38,42)

Standard InChI Key:  YIEUCLWKZPZZLL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4781622

   ---

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: 606.61

Molecular Weight (Monoisotopic): 606.2202

AlogP: 4.45

#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: 6.97

CX LogP: 3.86

CX LogD: 3.71

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -1.73

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