ID: ALA258634
Chembl Id: CHEMBL258634
PubChem CID: 135697429
Max Phase: Preclinical
Molecular Formula: C9H8N2OS
Molecular Weight: 192.24
Molecule Type: Small molecule
Associated Items:
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 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] |
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