| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA472666
Max Phase: Preclinical
Molecular Formula: C24H18O2S
Molecular Weight: 370.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccccc2)c1
Standard InChI: InChI=1S/C24H18O2S/c25-27(26,23-16-14-21(15-17-23)19-8-3-1-4-9-19)24-13-7-12-22(18-24)20-10-5-2-6-11-20/h1-18H
Standard InChI Key: YMLHDSFZHXRJPK-UHFFFAOYSA-N
Associated Targets(non-human)
Human papillomavirus 81 Activities
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: 370.47 | Molecular Weight (Monoisotopic): 370.1028 | AlogP: 5.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.14 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.22 | CX LogD: 6.22 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -0.81 |
References
| 1. Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H.. (2009) Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks., 17 (2): [PMID:19112024] [10.1016/j.bmc.2008.11.075] |
Source
Source(1):