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-(2-(2-chloroacetamido)ethoxy)ethoxy)ethyl)propanamide

ID: ALA4870134

PubChem CID: 164624674

Max Phase: Preclinical

Molecular Formula: C35H48ClN9O6

Molecular Weight: 726.28

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H48ClN9O6/c1-24-28-23-40-35(42-33(28)45(26-5-3-4-6-26)34(49)32(24)25(2)46)41-29-8-7-27(22-39-29)44-15-13-43(14-16-44)12-9-30(47)37-10-17-50-19-20-51-18-11-38-31(48)21-36/h7-8,22-23,26H,3-6,9-21H2,1-2H3,(H,37,47)(H,38,48)(H,39,40,41,42)

Standard InChI Key:  BCZVPAIUDRLGDJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870134

   ---

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: 726.28

Molecular Weight (Monoisotopic): 725.3416

AlogP: 2.57

#Rotatable Bonds: 18

Polar Surface Area: 172.91

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: 7.87

CX LogP: 1.75

CX LogD: 1.15

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.10

Np Likeness Score: -1.26

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