N-(2-(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)propanamido)ethyl)acrylamide

ID: ALA4869974

PubChem CID: 164621080

Max Phase: Preclinical

Molecular Formula: C32H41N9O4

Molecular Weight: 615.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCCNC(=O)CCN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1

Standard InChI:  InChI=1S/C32H41N9O4/c1-4-27(43)33-12-13-34-28(44)11-14-39-15-17-40(18-16-39)24-9-10-26(35-19-24)37-32-36-20-25-21(2)29(22(3)42)31(45)41(30(25)38-32)23-7-5-6-8-23/h4,9-10,19-20,23H,1,5-8,11-18H2,2-3H3,(H,33,43)(H,34,44)(H,35,36,37,38)

Standard InChI Key:  MPPLRBBFIQLLKK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4869974

   ---

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: 615.74

Molecular Weight (Monoisotopic): 615.3282

AlogP: 2.49

#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: 2.06

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -1.15

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