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-(cyanomethylamino)ethoxy)ethyl)propanamide

ID: ALA4866629

PubChem CID: 164624590

Max Phase: Preclinical

Molecular Formula: C33H44N10O4

Molecular Weight: 644.78

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H44N10O4/c1-23-27-22-38-33(40-31(27)43(25-5-3-4-6-25)32(46)30(23)24(2)44)39-28-8-7-26(21-37-28)42-17-15-41(16-18-42)14-9-29(45)36-13-20-47-19-12-35-11-10-34/h7-8,21-22,25,35H,3-6,9,11-20H2,1-2H3,(H,36,45)(H,37,38,39,40)

Standard InChI Key:  RZGXRZBBJHTULV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4866629

   ---

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: 644.78

Molecular Weight (Monoisotopic): 644.3547

AlogP: 2.31

#Rotatable Bonds: 15

Polar Surface Area: 170.40

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: 7.87

CX LogP: 1.41

CX LogD: 0.81

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: -1.41

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