ID: ALA5197019

Max Phase: Preclinical

Molecular Formula: C22H21BrN8O2

Molecular Weight: 509.37

Representations

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

Standard InChI:  InChI=1S/C22H21BrN8O2/c1-12(32)25-21-17-7-2-13(8-18(17)27-29-21)20-11-31(30-28-20)16-9-19(24-10-16)22(33)26-15-5-3-14(23)4-6-15/h2-8,11,16,19,24H,9-10H2,1H3,(H,26,33)(H2,25,27,29,32)/t16-,19-/m0/s1

Standard InChI Key:  ONYASORTFKFDEA-LPHOPBHVSA-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: 509.37

Molecular Weight (Monoisotopic): 508.0971

AlogP: 3.08

#Rotatable Bonds: 5

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: 11.13

CX Basic pKa: 9.09

CX LogP: 2.69

CX LogD: 1.00

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.51

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