ID: ALA3276992
Chembl Id: CHEMBL3276992
Cas Number: 62847-66-9
PubChem CID: 12371375
Max Phase: Preclinical
Molecular Formula: C10H8ClNO2
Molecular Weight: 209.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1onc(-c2ccccc2)c1Cl
Standard InChI: InChI=1S/C10H8ClNO2/c1-13-10-8(11)9(12-14-10)7-5-3-2-4-6-7/h2-6H,1H3
Standard InChI Key: VMXTUTAATJLAOF-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: 209.63 | Molecular Weight (Monoisotopic): 209.0244 | AlogP: 3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.76 | Np Likeness Score: -0.65 |
| 1. Carr JB, Durham HG, Hass DK.. (1977) Isoxazole anthelmintics., 20 (7): [PMID:874967] [10.1021/jm00217a014] |
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