ID: ALA3276993
Chembl Id: CHEMBL3276993
PubChem CID: 12371376
Max Phase: Preclinical
Molecular Formula: C9H5Cl2NO
Molecular Weight: 214.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1onc(-c2ccccc2)c1Cl
Standard InChI: InChI=1S/C9H5Cl2NO/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H
Standard InChI Key: NUGLOJKOPOONBY-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: 214.05 | Molecular Weight (Monoisotopic): 212.9748 | AlogP: 3.65 | #Rotatable Bonds: 1 |
| 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: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.72 | Np Likeness Score: -1.25 |
| 1. Carr JB, Durham HG, Hass DK.. (1977) Isoxazole anthelmintics., 20 (7): [PMID:874967] [10.1021/jm00217a014] |
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