ID: ALA4850687

Max Phase: Preclinical

Molecular Formula: C26H30ClN7O3

Molecular Weight: 524.03

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C26H30ClN7O3/c1-16-20-15-29-26(31-24(20)34(18-5-3-4-6-18)25(37)23(16)17(2)35)30-21-8-7-19(14-28-21)32-9-11-33(12-10-32)22(36)13-27/h7-8,14-15,18H,3-6,9-13H2,1-2H3,(H,28,29,30,31)

Standard InChI Key:  DHXAFRBSJGTAFK-UHFFFAOYSA-N

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

Properties

Molecular Weight: 524.03

Molecular Weight (Monoisotopic): 523.2099

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 113.32

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.34

CX Basic pKa: 3.53

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.24

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