| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1698721
Max Phase: Preclinical
Molecular Formula: C7H4ClN3S2
Molecular Weight: 229.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1nss/c1=N\c1ccccn1
Standard InChI: InChI=1S/C7H4ClN3S2/c8-6-7(12-13-11-6)10-5-3-1-2-4-9-5/h1-4H/b10-7-
Standard InChI Key: UMUVFNVCTHWWQW-YFHOEESVSA-N
Associated Targets(Human)
MPI Tchem Mannose-6-phosphate isomerase (940 Activities)
Associated Targets(non-human)
Feline immunodeficiency virus (139 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 229.72 | Molecular Weight (Monoisotopic): 228.9535 | AlogP: 2.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.31 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.71 | Np Likeness Score: -1.39 |
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):