| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA296566
Max Phase: Preclinical
Molecular Formula: C13H8N2O3S
Molecular Weight: 272.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc[n+]2c([O-])c(-c3ccccc3)sc12
Standard InChI: InChI=1S/C13H8N2O3S/c16-12-11(9-5-2-1-3-6-9)19-13-10(15(17)18)7-4-8-14(12)13/h1-8H
Standard InChI Key: LEXKTSMFVDONOF-UHFFFAOYSA-N
Associated Targets(non-human)
Tritrichomonas suis 162 Activities
Cricetinae gen. sp. 3197 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: 272.29 | Molecular Weight (Monoisotopic): 272.0256 | AlogP: 2.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.30 | Molecular Species: ACID | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.32 | CX Basic pKa: | CX LogP: 0.70 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.41 | Np Likeness Score: -0.93 |
References
| 1. Walker KA, Sjogren EB, Matthews TR.. (1985) Antitrichomonal activity of mesoionic thiazolo[3,2-a]pyridines., 28 (11): [PMID:4067993] [10.1021/jm00149a023] |
Source
Source(1):