ID: ALA274455
Chembl Id: CHEMBL274455
PubChem CID: 13615441
Max Phase: Preclinical
Molecular Formula: C11H7ClO2
Molecular Weight: 206.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1oc(Cl)ccc1-c1ccccc1
Standard InChI: InChI=1S/C11H7ClO2/c12-10-7-6-9(11(13)14-10)8-4-2-1-3-5-8/h1-7H
Standard InChI Key: BQWLHAKLSFUHTG-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: 206.63 | Molecular Weight (Monoisotopic): 206.0135 | AlogP: 2.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.21 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.72 | Np Likeness Score: -0.50 |
| 1. Boulanger WA, Katzenellenbogen JA.. (1986) Structure-activity study of 6-substituted 2-pyranones as inactivators of alpha-chymotrypsin., 29 (7): [PMID:3806568] [10.1021/jm00157a007] |
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