N-(2-(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)acetamido)ethyl)acrylamide

ID: ALA4866843

PubChem CID: 164623276

Max Phase: Preclinical

Molecular Formula: C31H39N9O4

Molecular Weight: 601.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCCNC(=O)CN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1

Standard InChI:  InChI=1S/C31H39N9O4/c1-4-26(42)32-11-12-33-27(43)19-38-13-15-39(16-14-38)23-9-10-25(34-17-23)36-31-35-18-24-20(2)28(21(3)41)30(44)40(29(24)37-31)22-7-5-6-8-22/h4,9-10,17-18,22H,1,5-8,11-16,19H2,2-3H3,(H,32,42)(H,33,43)(H,34,35,36,37)

Standard InChI Key:  OMAFYHYMQQSHAL-UHFFFAOYSA-N

Molfile:  

 
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 41 44  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4866843

   ---

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: 601.71

Molecular Weight (Monoisotopic): 601.3125

AlogP: 2.10

#Rotatable Bonds: 11

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: 6.19

CX LogP: 1.83

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: -1.21

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