ID: ALA5208315

Max Phase: Preclinical

Molecular Formula: C20H19ClF3N7O3S

Molecular Weight: 529.93

Representations

Canonical SMILES:  CS(=O)(=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/C20H19ClF3N7O3S/c1-35(33,34)29-18-5-2-11(8-26-18)17-10-31(30-28-17)13-7-16(25-9-13)19(32)27-12-3-4-15(21)14(6-12)20(22,23)24/h2-6,8,10,13,16,25H,7,9H2,1H3,(H,26,29)(H,27,32)/t13-,16-/m0/s1

Standard InChI Key:  AKFZSHPZKXBMCK-BBRMVZONSA-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: 529.93

Molecular Weight (Monoisotopic): 529.0911

AlogP: 2.93

#Rotatable Bonds: 6

Polar Surface Area: 130.90

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.40

CX Basic pKa: 9.08

CX LogP: 0.91

CX LogD: 0.71

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -1.89

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