ID: ALA3276987
Chembl Id: CHEMBL3276987
PubChem CID: 12371372
Max Phase: Preclinical
Molecular Formula: C10H9NO3S
Molecular Weight: 223.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)c1cc(-c2ccccc2)no1
Standard InChI: InChI=1S/C10H9NO3S/c1-15(12,13)10-7-9(11-14-10)8-5-3-2-4-6-8/h2-7H,1H3
Standard InChI Key: ZQAIDJHVUAIXMG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 223.25 | Molecular Weight (Monoisotopic): 223.0303 | AlogP: 1.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.17 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: -1.42 |
| 1. Carr JB, Durham HG, Hass DK.. (1977) Isoxazole anthelmintics., 20 (7): [PMID:874967] [10.1021/jm00217a014] |
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