ID: ALA5208081

Max Phase: Preclinical

Molecular Formula: C24H25ClF3N7O2

Molecular Weight: 535.96

Representations

Canonical SMILES:  CCN(CC)C(=O)c1cncc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)c1

Standard InChI:  InChI=1S/C24H25ClF3N7O2/c1-3-34(4-2)23(37)15-7-14(10-29-11-15)21-13-35(33-32-21)17-9-20(30-12-17)22(36)31-16-5-6-19(25)18(8-16)24(26,27)28/h5-8,10-11,13,17,20,30H,3-4,9,12H2,1-2H3,(H,31,36)/t17-,20-/m0/s1

Standard InChI Key:  BLOQVLVYNHGRHT-PXNSSMCTSA-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: 4.04

#Rotatable Bonds: 7

Polar Surface Area: 105.04

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.15

CX Basic pKa: 9.07

CX LogP: 3.04

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.47

Np Likeness Score: -1.96

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