| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA512555
Max Phase: Preclinical
Molecular Formula: C14H11NaO4S2
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([O-])CS(=O)(=O)c1ccc(Sc2ccccc2)cc1.[Na+]
Standard InChI: InChI=1S/C14H12O4S2.Na/c15-14(16)10-20(17,18)13-8-6-12(7-9-13)19-11-4-2-1-3-5-11;/h1-9H,10H2,(H,15,16);/q;+1/p-1
Standard InChI Key: BKEMSYIMJBWLJC-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: 308.38 | Molecular Weight (Monoisotopic): 308.0177 | AlogP: 2.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.79 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: -0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -1.21 |
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):