ID: ALA3276983
Chembl Id: CHEMBL3276983
PubChem CID: 12371367
Max Phase: Preclinical
Molecular Formula: C13H15NO2S
Molecular Weight: 249.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCSCCOc1cc(-c2ccccc2)no1
Standard InChI: InChI=1S/C13H15NO2S/c1-2-17-9-8-15-13-10-12(14-16-13)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
Standard InChI Key: ZHJXTTPCJABIBH-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: 249.34 | Molecular Weight (Monoisotopic): 249.0823 | AlogP: 3.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: -1.55 |
| 1. Carr JB, Durham HG, Hass DK.. (1977) Isoxazole anthelmintics., 20 (7): [PMID:874967] [10.1021/jm00217a014] |
Source(1):
