| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2234397
Max Phase: Preclinical
Molecular Formula: C20H18ClN3O2S2
Molecular Weight: 431.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)cc1
Standard InChI: InChI=1S/C20H18ClN3O2S2/c1-14-2-6-18(7-3-14)24-28(25,26)19-12-10-17(11-13-19)23-20(27)22-16-8-4-15(21)5-9-16/h2-13,24H,1H3,(H2,22,23,27)
Standard InChI Key: GVGATYHIHCLKGT-UHFFFAOYSA-N
Associated Targets(non-human)
Simian immunodeficiency virus 338 Activities
Structural capsid protein 291 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: 431.97 | Molecular Weight (Monoisotopic): 431.0529 | AlogP: 5.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.09 | CX Basic pKa: | CX LogP: 5.61 | CX LogD: 5.54 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -1.74 |
References
| 1. Tan Z, Li J, Pang R, He S, He M, Tang S, Hewlett I, Yang M. (2011) Screening and evaluation of thiourea derivatives for their HIV capsid and human cyclophilin A inhibitory activity, 20 (3): [10.1007/s00044-010-9315-4] |
Source
Source(1):