| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194848
Max Phase: Preclinical
Molecular Formula: C8H3ClN4S2
Molecular Weight: 254.73
Associated Items:
Representations
Canonical SMILES: N#Cc1cccnc1/N=c1\ssnc1Cl
Standard InChI: InChI=1S/C8H3ClN4S2/c9-6-8(14-15-13-6)12-7-5(4-10)2-1-3-11-7/h1-3H/b12-8-
Standard InChI Key: JKBGJMXUMKEPRD-WQLSENKSSA-N
Associated Targets(non-human)
Feline immunodeficiency virus (139 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 254.73 | Molecular Weight (Monoisotopic): 253.9488 | AlogP: 2.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -1.66 |
References
| 1. 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(1):