| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA458533
Max Phase: Preclinical
Molecular Formula: C16H15NaO4S
Molecular Weight: 304.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C(=O)[O-])S(=O)(=O)c1ccc(-c2ccccc2)cc1.[Na+]
Standard InChI: InChI=1S/C16H16O4S.Na/c1-16(2,15(17)18)21(19,20)14-10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-11H,1-2H3,(H,17,18);/q;+1/p-1
Standard InChI Key: ITQSCTBFGQYWIO-UHFFFAOYSA-M
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: 304.37 | Molecular Weight (Monoisotopic): 304.0769 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.48 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.94 | Np Likeness Score: -0.48 |
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):