ID: ALA5207090

Max Phase: Preclinical

Molecular Formula: C24H24F2N8O3S

Molecular Weight: 542.57

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C24H24F2N8O3S/c1-24(2,3)37-23(36)33-10-13(9-19(33)20(35)28-12-4-5-14(25)15(26)8-12)34-11-18(31-32-34)16-6-7-17-21(29-16)38-22(27)30-17/h4-8,11,13,19H,9-10H2,1-3H3,(H2,27,30)(H,28,35)/t13-,19-/m0/s1

Standard InChI Key:  NQRWHNMIXKRPES-DJJJIMSYSA-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: 542.57

Molecular Weight (Monoisotopic): 542.1660

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 141.15

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.04

CX Basic pKa: 0.21

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -2.01

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