ID: ALA5202743

Max Phase: Preclinical

Molecular Formula: C24H25ClF3N7O2

Molecular Weight: 535.96

Representations

Canonical SMILES:  CC(C)(C)C(=O)Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1

Standard InChI:  InChI=1S/C24H25ClF3N7O2/c1-23(2,3)22(37)32-20-7-4-13(10-30-20)19-12-35(34-33-19)15-9-18(29-11-15)21(36)31-14-5-6-17(25)16(8-14)24(26,27)28/h4-8,10,12,15,18,29H,9,11H2,1-3H3,(H,31,36)(H,30,32,37)/t15-,18-/m0/s1

Standard InChI Key:  PPMFZQWMHKWFPZ-YJBOKZPZSA-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: 535.96

Molecular Weight (Monoisotopic): 535.1710

AlogP: 4.54

#Rotatable Bonds: 5

Polar Surface Area: 113.83

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.87

CX Basic pKa: 9.07

CX LogP: 4.66

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -1.77

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