| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA463591
Max Phase: Preclinical
Molecular Formula: C16H16NNaO4S
Molecular Weight: 319.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([O-])CS(=O)(=O)c1ccc(NCCc2ccccc2)cc1.[Na+]
Standard InChI: InChI=1S/C16H17NO4S.Na/c18-16(19)12-22(20,21)15-8-6-14(7-9-15)17-11-10-13-4-2-1-3-5-13;/h1-9,17H,10-12H2,(H,18,19);/q;+1/p-1
Standard InChI Key: LMJQSWGTJKTFFZ-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: 319.38 | Molecular Weight (Monoisotopic): 319.0878 | AlogP: 2.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.33 | CX Basic pKa: 3.63 | CX LogP: 1.60 | CX LogD: -1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -1.13 |
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):