N-(4-(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)butyl)acrylamide

ID: ALA4872089

PubChem CID: 164624328

Max Phase: Preclinical

Molecular Formula: C34H45N9O4

Molecular Weight: 643.79

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H45N9O4/c1-4-29(45)35-14-7-8-15-36-30(46)13-16-41-17-19-42(20-18-41)26-11-12-28(37-21-26)39-34-38-22-27-23(2)31(24(3)44)33(47)43(32(27)40-34)25-9-5-6-10-25/h4,11-12,21-22,25H,1,5-10,13-20H2,2-3H3,(H,35,45)(H,36,46)(H,37,38,39,40)

Standard InChI Key:  AKAKBFAHSQSEPO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872089

   ---

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: 643.79

Molecular Weight (Monoisotopic): 643.3595

AlogP: 3.27

#Rotatable Bonds: 14

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: 2.64

CX LogD: 2.04

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -1.10

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