ID: ALA5196757

Max Phase: Preclinical

Molecular Formula: C21H18F2N8O2S

Molecular Weight: 484.49

Representations

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

Standard InChI:  InChI=1S/C21H18F2N8O2S/c1-10(32)25-21-28-16-5-4-15(27-20(16)34-21)18-9-31(30-29-18)12-7-17(24-8-12)19(33)26-11-2-3-13(22)14(23)6-11/h2-6,9,12,17,24H,7-8H2,1H3,(H,26,33)(H,25,28,32)/t12-,17-/m0/s1

Standard InChI Key:  OOTFJNZUPSBENC-SJCJKPOMSA-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: 484.49

Molecular Weight (Monoisotopic): 484.1241

AlogP: 2.73

#Rotatable Bonds: 5

Polar Surface Area: 126.72

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.95

CX Basic pKa: 9.05

CX LogP: 1.55

CX LogD: 1.05

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -2.15

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