ID: ALA3276991
Chembl Id: CHEMBL3276991
PubChem CID: 12371374
Max Phase: Preclinical
Molecular Formula: C12H10ClNO
Molecular Weight: 219.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCc1c(-c2ccccc2)noc1Cl
Standard InChI: InChI=1S/C12H10ClNO/c1-2-6-10-11(14-15-12(10)13)9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
Standard InChI Key: KCPZRVDBUVJTPC-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: 219.67 | Molecular Weight (Monoisotopic): 219.0451 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.74 | Np Likeness Score: -0.96 |
| 1. Carr JB, Durham HG, Hass DK.. (1977) Isoxazole anthelmintics., 20 (7): [PMID:874967] [10.1021/jm00217a014] |
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