| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA43781
Max Phase: Preclinical
Molecular Formula: C20H14N2OS
Molecular Weight: 330.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([N-]c1c(-c2ccccc2)sc2cccc[n+]12)c1ccccc1
Standard InChI: InChI=1S/C20H14N2OS/c23-20(16-11-5-2-6-12-16)21-19-18(15-9-3-1-4-10-15)24-17-13-7-8-14-22(17)19/h1-14H
Standard InChI Key: MCLGASPWTBERHA-UHFFFAOYSA-N
Associated Targets(non-human)
Tritrichomonas suis 162 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: 330.41 | Molecular Weight (Monoisotopic): 330.0827 | AlogP: 5.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.27 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.25 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 2.19 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -0.40 |
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):