ID: ALA5194721

Max Phase: Preclinical

Molecular Formula: C23H20F2N8O2S

Molecular Weight: 510.53

Representations

Canonical SMILES:  O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(F)c(F)c5)C4)nn3)nc2s1)C1CC1

Standard InChI:  InChI=1S/C23H20F2N8O2S/c24-14-4-3-12(7-15(14)25)27-21(35)18-8-13(9-26-18)33-10-19(31-32-33)16-5-6-17-22(28-16)36-23(29-17)30-20(34)11-1-2-11/h3-7,10-11,13,18,26H,1-2,8-9H2,(H,27,35)(H,29,30,34)/t13-,18-/m0/s1

Standard InChI Key:  QFKVEVOGGCTCKS-UGSOOPFHSA-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: 510.53

Molecular Weight (Monoisotopic): 510.1398

AlogP: 3.12

#Rotatable Bonds: 6

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: 7.88

CX Basic pKa: 9.05

CX LogP: 2.18

CX LogD: 1.83

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -2.22

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