ID: ALA5193389

Max Phase: Preclinical

Molecular Formula: C23H21ClF3N7O2

Molecular Weight: 519.92

Representations

Canonical SMILES:  O=C(NC1CC1)c1cncc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)c1

Standard InChI:  InChI=1S/C23H21ClF3N7O2/c24-18-4-3-15(6-17(18)23(25,26)27)31-22(36)19-7-16(10-29-19)34-11-20(32-33-34)12-5-13(9-28-8-12)21(35)30-14-1-2-14/h3-6,8-9,11,14,16,19,29H,1-2,7,10H2,(H,30,35)(H,31,36)/t16-,19-/m0/s1

Standard InChI Key:  MNBNPSZPKJMKII-LPHOPBHVSA-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: 519.92

Molecular Weight (Monoisotopic): 519.1397

AlogP: 3.45

#Rotatable Bonds: 6

Polar Surface Area: 113.83

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.08

CX Basic pKa: 9.07

CX LogP: 2.57

CX LogD: 0.90

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.46

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