| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA45442
Max Phase: Preclinical
Molecular Formula: C21H17NOS
Molecular Weight: 331.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC1=C(c2ccccc2)SC(c2ccccc2)N1c1ccccc1
Standard InChI: InChI=1S/C21H17NOS/c23-20-19(16-10-4-1-5-11-16)24-21(17-12-6-2-7-13-17)22(20)18-14-8-3-9-15-18/h1-15,21,23H
Standard InChI Key: NQWDWWWVMBWHKL-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: 331.44 | Molecular Weight (Monoisotopic): 331.1031 | AlogP: 5.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.12 | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 6.03 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.55 |
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):