| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA489021
Max Phase: Preclinical
Molecular Formula: C17H15FN4O3S2
Molecular Weight: 406.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(F)c3)cc2)no1
Standard InChI: InChI=1S/C17H15FN4O3S2/c1-11-9-16(21-25-11)22-27(23,24)15-7-5-13(6-8-15)19-17(26)20-14-4-2-3-12(18)10-14/h2-10H,1H3,(H,21,22)(H2,19,20,26)
Standard InChI Key: OIQAQOBGGHVKJY-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Cyclophilin A 674 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Simian immunodeficiency virus 338 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Structural capsid protein 291 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 406.46 | Molecular Weight (Monoisotopic): 406.0570 | AlogP: 3.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.26 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.89 | CX Basic pKa: 0.38 | CX LogP: 3.80 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -2.57 |
References
| 1. Li J, Tan Z, Tang S, Hewlett I, Pang R, He M, He S, Tian B, Chen K, Yang M.. (2009) Discovery of dual inhibitors targeting both HIV-1 capsid and human cyclophilin A to inhibit the assembly and uncoating of the viral capsid., 17 (8): [PMID:19328002] [10.1016/j.bmc.2009.02.051] |
| 2. 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):