ID: ALA275180
Chembl Id: CHEMBL275180
PubChem CID: 13615458
Max Phase: Preclinical
Molecular Formula: C16H12O2
Molecular Weight: 236.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1occcc1Cc1cccc2ccccc12
Standard InChI: InChI=1S/C16H12O2/c17-16-14(8-4-10-18-16)11-13-7-3-6-12-5-1-2-9-15(12)13/h1-10H,11H2
Standard InChI Key: JECYEONQXXMXQH-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: 236.27 | Molecular Weight (Monoisotopic): 236.0837 | AlogP: 3.38 | #Rotatable Bonds: 2 |
| 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: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -0.25 |
| 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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