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ID: ALA1724945
Max Phase: Preclinical
Molecular Formula: C6H5ClN4S2
Molecular Weight: 232.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(/N=c2\ssnc2Cl)n[nH]1
Standard InChI: InChI=1S/C6H5ClN4S2/c1-3-2-4(10-9-3)8-6-5(7)11-13-12-6/h2H,1H3,(H,9,10)/b8-6-
Standard InChI Key: QJQUWLCLTZUIIK-VURMDHGXSA-N
Associated Targets(Human)
MPI Tchem Mannose-6-phosphate isomerase (940 Activities)
MCF7 (126967 Activities)
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5637 (630 Activities)
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DU-145 (51482 Activities)
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PANC-1 (6144 Activities)
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A-431 (6446 Activities)
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Associated Targets(non-human)
Feline immunodeficiency virus (139 Activities)
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 232.72 | Molecular Weight (Monoisotopic): 231.9644 | AlogP: 2.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.67 | CX Basic pKa: 1.18 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.77 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
| 2. Maffuid KA, Koyioni M, Torrice CD, Murphy WA, Mewada HK, Koutentis PA, Crona DJ, Asquith CRM.. (2021) Design and evaluation of 1,2,3-dithiazoles and fused 1,2,4-dithiazines as anti-cancer agents., 43 [PMID:33951490] [10.1016/j.bmcl.2021.128078] |
| 3. Laitinen T, Meili T, Koyioni M, Koutentis PA, Poso A, Hofmann-Lehmann R, Asquith CRM.. (2022) Synthesis and evaluation of 1,2,3-dithiazole inhibitors of the nucleocapsid protein of feline immunodeficiency virus (FIV) as a model for HIV infection., 68 [PMID:35653871] [10.1016/j.bmc.2022.116834] |
Source
Source(2):