ID: ALA5200499

Max Phase: Preclinical

Molecular Formula: C24H22Cl2N8O2

Molecular Weight: 525.40

Representations

Canonical SMILES:  O=C(Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)ccc12)C1CC1

Standard InChI:  InChI=1S/C24H22Cl2N8O2/c25-14-4-6-18(17(26)8-14)28-24(36)20-9-15(10-27-20)34-11-21(31-33-34)13-3-5-16-19(7-13)30-32-22(16)29-23(35)12-1-2-12/h3-8,11-12,15,20,27H,1-2,9-10H2,(H,28,36)(H2,29,30,32,35)/t15-,20-/m0/s1

Standard InChI Key:  SAYPRYYFORNPCK-YWZLYKJASA-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: 525.40

Molecular Weight (Monoisotopic): 524.1243

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 129.62

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.02

CX Basic pKa: 9.04

CX LogP: 3.90

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.78

References

1. Pan X, Liu N, Liu Y, Zhang Q, Wang K, Liu X, Zhang J..  (2022)  Design, synthesis, and biological evaluation of trizole-based heteroaromatic derivatives as Bcr-Abl kinase inhibitors.,  238  [PMID:35561654] [10.1016/j.ejmech.2022.114425]

Source

Source(1):

• Scientific Literature