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ID: ALA1728676
Max Phase: Preclinical
Molecular Formula: C8H4ClN3O2S2
Molecular Weight: 273.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(/N=c2\ssnc2Cl)cc1
Standard InChI: InChI=1S/C8H4ClN3O2S2/c9-7-8(15-16-11-7)10-5-1-3-6(4-2-5)12(13)14/h1-4H/b10-8-
Standard InChI Key: NNWSLHUVQSYOBD-NTMALXAHSA-N
Associated Targets(Human)
PMM2 Tchem Phosphomannomutase 2 (229 Activities)
MPI Tchem Mannose-6-phosphate isomerase (940 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: 273.73 | Molecular Weight (Monoisotopic): 272.9433 | AlogP: 3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.48 | Np Likeness Score: -1.69 |
References
| 1. PubChem BioAssay data set, |
| 2. 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):