ID: ALA5183502

Max Phase: Preclinical

Molecular Formula: C21H21FN6O2

Molecular Weight: 408.44

Representations

Canonical SMILES:  Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C21H21FN6O2/c22-16-13-25-21(26-19-4-2-15(12-24-19)28-7-5-23-6-8-28)27-20(16)14-1-3-17-18(11-14)30-10-9-29-17/h1-4,11-13,23H,5-10H2,(H,24,25,26,27)

Standard InChI Key:  XRAHIDZAOGSWBC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 408.44

Molecular Weight (Monoisotopic): 408.1710

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 84.43

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.82

CX Basic pKa: 8.87

CX LogP: 2.81

CX LogD: 1.33

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.68

Np Likeness Score: -1.34

References

1. Chen W, Ji M, Cheng H, Zheng M, Xia F, Min W, Yang H, Wang X, Wang L, Cao L, Yuan K, Yang P..  (2022)  Discovery, Optimization, and Evaluation of Selective CDK4/6 Inhibitors for the Treatment of Breast Cancer.,  65  (22.0): [PMID:36350721] [10.1021/acs.jmedchem.2c00947]

Source

Source(1):

• Scientific Literature