ID: ALA5206184

Max Phase: Preclinical

Molecular Formula: C22H18ClF3N8O2S

Molecular Weight: 550.95

Representations

Canonical SMILES:  CC(=O)Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)nc2s1

Standard InChI:  InChI=1S/C22H18ClF3N8O2S/c1-10(35)28-21-31-16-5-4-15(30-20(16)37-21)18-9-34(33-32-18)12-7-17(27-8-12)19(36)29-11-2-3-14(23)13(6-11)22(24,25)26/h2-6,9,12,17,27H,7-8H2,1H3,(H,29,36)(H,28,31,35)/t12-,17-/m0/s1

Standard InChI Key:  XPWYQHDVNYIXSF-SJCJKPOMSA-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: 550.95

Molecular Weight (Monoisotopic): 550.0914

AlogP: 4.12

#Rotatable Bonds: 5

Polar Surface Area: 126.72

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.95

CX Basic pKa: 9.05

CX LogP: 2.74

CX LogD: 2.24

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -2.00

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