2-(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-(4-(cyanomethylamino)butyl)acetamide

ID: ALA4869084

PubChem CID: 164622862

Max Phase: Preclinical

Molecular Formula: C32H42N10O3

Molecular Weight: 614.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCNCC#N)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C32H42N10O3/c1-22-26-20-37-32(39-30(26)42(24-7-3-4-8-24)31(45)29(22)23(2)43)38-27-10-9-25(19-36-27)41-17-15-40(16-18-41)21-28(44)35-13-6-5-12-34-14-11-33/h9-10,19-20,24,34H,3-8,12-18,21H2,1-2H3,(H,35,44)(H,36,37,38,39)

Standard InChI Key:  RGWKNFRZCGRZKD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4869084

   ---

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: 614.75

Molecular Weight (Monoisotopic): 614.3441

AlogP: 2.69

#Rotatable Bonds: 13

Polar Surface Area: 161.17

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: 6.22

CX LogP: 1.80

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -1.39

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