N-(3-(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)propanamido)propyl)acrylamide

ID: ALA4872623

PubChem CID: 164623523

Max Phase: Preclinical

Molecular Formula: C33H43N9O4

Molecular Weight: 629.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCCCNC(=O)CCN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1

Standard InChI:  InChI=1S/C33H43N9O4/c1-4-28(44)34-13-7-14-35-29(45)12-15-40-16-18-41(19-17-40)25-10-11-27(36-20-25)38-33-37-21-26-22(2)30(23(3)43)32(46)42(31(26)39-33)24-8-5-6-9-24/h4,10-11,20-21,24H,1,5-9,12-19H2,2-3H3,(H,34,44)(H,35,45)(H,36,37,38,39)

Standard InChI Key:  XEYPGBRCMYQGQM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 44 45  2  0
 43 46  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872623

   ---

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: 629.77

Molecular Weight (Monoisotopic): 629.3438

AlogP: 2.88

#Rotatable Bonds: 13

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: 7.87

CX LogP: 2.12

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: -1.13

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