| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA44661
Max Phase: Preclinical
Molecular Formula: C13H10NNaO2S
Molecular Weight: 245.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([O-])C(Sc1ccccn1)c1ccccc1.[Na+]
Standard InChI: InChI=1S/C13H11NO2S.Na/c15-13(16)12(10-6-2-1-3-7-10)17-11-8-4-5-9-14-11;/h1-9,12H,(H,15,16);/q;+1/p-1
Standard InChI Key: YUHWXYSUBVLKOL-UHFFFAOYSA-M
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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 245.30 | Molecular Weight (Monoisotopic): 245.0510 | AlogP: 3.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.88 | CX Basic pKa: 4.01 | CX LogP: 2.51 | CX LogD: -0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -1.08 |
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):