ID: ALA258634

Max Phase: Preclinical

Molecular Formula: C9H8N2OS

Molecular Weight: 192.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2nsc(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12)

Standard InChI Key:  XXKKENPLAPXKFL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 192.24

Molecular Weight (Monoisotopic): 192.0357

AlogP: 1.81

#Rotatable Bonds: 1

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.04

CX Basic pKa:

CX LogP: 2.62

CX LogD: 2.20

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.75

Np Likeness Score: -1.15

References

1. Castro A, Encinas A, Gil C, Bräse S, Porcal W, Pérez C, Moreno FJ, Martínez A..  (2008)  Non-ATP competitive glycogen synthase kinase 3beta (GSK-3beta) inhibitors: study of structural requirements for thiadiazolidinone derivatives.,  16  (1): [PMID:17919914] [10.1016/j.bmc.2007.09.016]

2. Alvarez G, Aguirre-López B, Varela J, Cabrera M, Merlino A, López GV, Lavaggi ML, Porcal W, Di Maio R, González M, Cerecetto H, Cabrera N, Pérez-Montfort R, de Gómez-Puyou MT, Gómez-Puyou A..  (2010)  Massive screening yields novel and selective Trypanosoma cruzi triosephosphate isomerase dimer-interface-irreversible inhibitors with anti-trypanosomal activity.,  45  (12): [PMID:20889239] [10.1016/j.ejmech.2010.09.034]

3. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S..  (2022)  Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease.,  58  [PMID:35189560] [10.1016/j.bmc.2021.116577]

Source

Source(1):

• Scientific Literature