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-(cyanomethylamino)ethoxy)ethoxy)ethyl)propanamide

ID: ALA4877487

PubChem CID: 164628015

Max Phase: Preclinical

Molecular Formula: C35H48N10O5

Molecular Weight: 688.83

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H48N10O5/c1-25-29-24-40-35(42-33(29)45(27-5-3-4-6-27)34(48)32(25)26(2)46)41-30-8-7-28(23-39-30)44-17-15-43(16-18-44)14-9-31(47)38-13-20-50-22-21-49-19-12-37-11-10-36/h7-8,23-24,27,37H,3-6,9,11-22H2,1-2H3,(H,38,47)(H,39,40,41,42)

Standard InChI Key:  CKKWRVVPNXLQTQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877487

   ---

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: 688.83

Molecular Weight (Monoisotopic): 688.3809

AlogP: 2.33

#Rotatable Bonds: 18

Polar Surface Area: 179.63

Molecular Species: NEUTRAL

HBA: 14

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: 1.36

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -1.35

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