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-(2-(2-(cyanomethylamino)ethoxy)ethyl)acetamide

ID: ALA4871442

PubChem CID: 164621574

Max Phase: Preclinical

Molecular Formula: C32H42N10O4

Molecular Weight: 630.75

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H42N10O4/c1-22-26-20-37-32(39-30(26)42(24-5-3-4-6-24)31(45)29(22)23(2)43)38-27-8-7-25(19-36-27)41-15-13-40(14-16-41)21-28(44)35-12-18-46-17-11-34-10-9-33/h7-8,19-20,24,34H,3-6,10-18,21H2,1-2H3,(H,35,44)(H,36,37,38,39)

Standard InChI Key:  ZTWZODUADJVMRC-UHFFFAOYSA-N

Molfile:  

 
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 45 46  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871442

   ---

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: 630.75

Molecular Weight (Monoisotopic): 630.3390

AlogP: 1.92

#Rotatable Bonds: 14

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: 6.10

CX LogP: 1.17

CX LogD: 1.15

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: -1.48

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