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ID: ALA1712016
Max Phase: Preclinical
Molecular Formula: C5H2ClN3S3
Molecular Weight: 235.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1nss/c1=N\c1nccs1
Standard InChI: InChI=1S/C5H2ClN3S3/c6-3-4(11-12-9-3)8-5-7-1-2-10-5/h1-2H/b8-4-
Standard InChI Key: DCKNBMWQMQGGHB-YWEYNIOJSA-N
Associated Targets(Human)
PMM2 Tchem Phosphomannomutase 2 (229 Activities)
MPI Tchem Mannose-6-phosphate isomerase (940 Activities)
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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: 235.75 | Molecular Weight (Monoisotopic): 234.9099 | AlogP: 2.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.08 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.71 | Np Likeness Score: -1.89 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. 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] |
| 4. 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):