ID: ALA5203678

Max Phase: Preclinical

Molecular Formula: C20H19BrN8O

Molecular Weight: 467.33

Representations

Canonical SMILES:  Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)ccc12

Standard InChI:  InChI=1S/C20H19BrN8O/c21-12-2-4-13(5-3-12)24-20(30)17-8-14(9-23-17)29-10-18(26-28-29)11-1-6-15-16(7-11)25-27-19(15)22/h1-7,10,14,17,23H,8-9H2,(H,24,30)(H3,22,25,27)/t14-,17-/m0/s1

Standard InChI Key:  HBROJOMCQONOAW-YOEHRIQHSA-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: 467.33

Molecular Weight (Monoisotopic): 466.0865

AlogP: 2.71

#Rotatable Bonds: 4

Polar Surface Area: 126.54

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.30

CX Basic pKa: 9.09

CX LogP: 2.62

CX LogD: 0.93

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -1.42

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