ID: ALA5196374

Max Phase: Preclinical

Molecular Formula: C24H25BrN8O3S

Molecular Weight: 585.49

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(Br)cc1

Standard InChI:  InChI=1S/C24H25BrN8O3S/c1-24(2,3)36-23(35)32-11-15(10-19(32)20(34)27-14-6-4-13(25)5-7-14)33-12-18(30-31-33)16-8-9-17-21(28-16)37-22(26)29-17/h4-9,12,15,19H,10-11H2,1-3H3,(H2,26,29)(H,27,34)/t15-,19-/m0/s1

Standard InChI Key:  FVYMRGNWPDZIDO-KXBFYZLASA-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: 585.49

Molecular Weight (Monoisotopic): 584.0954

AlogP: 4.48

#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: 13.22

CX Basic pKa: 0.21

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -1.72

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