ID: ALA5203127

Max Phase: Preclinical

Molecular Formula: C25H27BrN8O3

Molecular Weight: 567.45

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4c(N)n[nH]c4c3)nn2)C[C@H]1C(=O)Nc1ccc(Br)cc1

Standard InChI:  InChI=1S/C25H27BrN8O3/c1-25(2,3)37-24(36)33-12-17(11-21(33)23(35)28-16-7-5-15(26)6-8-16)34-13-20(30-32-34)14-4-9-18-19(10-14)29-31-22(18)27/h4-10,13,17,21H,11-12H2,1-3H3,(H,28,35)(H3,27,29,31)/t17-,21-/m0/s1

Standard InChI Key:  LEPJLENCQXRNFB-UWJYYQICSA-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: 567.45

Molecular Weight (Monoisotopic): 566.1389

AlogP: 4.36

#Rotatable Bonds: 4

Polar Surface Area: 144.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.22

CX Basic pKa: 3.40

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.47

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