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-(6-(cyanomethylamino)hexyl)acetamide

ID: ALA4867557

PubChem CID: 164622792

Max Phase: Preclinical

Molecular Formula: C34H46N10O3

Molecular Weight: 642.81

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H46N10O3/c1-24-28-22-39-34(41-32(28)44(26-9-5-6-10-26)33(47)31(24)25(2)45)40-29-12-11-27(21-38-29)43-19-17-42(18-20-43)23-30(46)37-15-8-4-3-7-14-36-16-13-35/h11-12,21-22,26,36H,3-10,14-20,23H2,1-2H3,(H,37,46)(H,38,39,40,41)

Standard InChI Key:  RCKGCMQHALMIGQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4867557

   ---

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: 642.81

Molecular Weight (Monoisotopic): 642.3754

AlogP: 3.47

#Rotatable Bonds: 15

Polar Surface Area: 161.17

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: 6.22

CX LogP: 2.69

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: -1.31

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