3-(4-(6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-ylamino)pyridin-3-yl)piperazin-1-yl)-N-(2-(2-chloroacetamido)ethyl)propanamide

ID: ALA4876422

PubChem CID: 164626546

Max Phase: Preclinical

Molecular Formula: C31H40ClN9O4

Molecular Weight: 638.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC(=O)NCCNC(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C31H40ClN9O4/c1-20-24-19-36-31(38-29(24)41(22-5-3-4-6-22)30(45)28(20)21(2)42)37-25-8-7-23(18-35-25)40-15-13-39(14-16-40)12-9-26(43)33-10-11-34-27(44)17-32/h7-8,18-19,22H,3-6,9-17H2,1-2H3,(H,33,43)(H,34,44)(H,35,36,37,38)

Standard InChI Key:  AQVPKZXVDNLTRP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876422

   ---

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: 638.17

Molecular Weight (Monoisotopic): 637.2892

AlogP: 2.54

#Rotatable Bonds: 12

Polar Surface Area: 154.45

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: 7.87

CX LogP: 1.84

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -1.28

References

1. Shan H, Ma X, Yan G, Luo M, Zhong X, Lan S, Yang J, Liu Y, Pu C, Tong Y, Li R..  (2021)  Discovery of a novel covalent CDK4/6 inhibitor based on palbociclib scaffold.,  219  [PMID:33857728] [10.1016/j.ejmech.2021.113432]

Source

Source(1):

• Scientific Literature