ID: ALA3276986
Chembl Id: CHEMBL3276986
PubChem CID: 12371371
Max Phase: Preclinical
Molecular Formula: C10H9NO2S
Molecular Weight: 207.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[S+]([O-])c1cc(-c2ccccc2)no1
Standard InChI: InChI=1S/C10H9NO2S/c1-14(12)10-7-9(11-13-10)8-5-3-2-4-6-8/h2-7H,1H3
Standard InChI Key: FYXXQWDUDYNOMO-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: 207.25 | Molecular Weight (Monoisotopic): 207.0354 | AlogP: 2.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.19 | CX LogD: 1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: -1.02 |
| 1. Carr JB, Durham HG, Hass DK.. (1977) Isoxazole anthelmintics., 20 (7): [PMID:874967] [10.1021/jm00217a014] |
Source(1):
