ID: ALA47703
Chembl Id: CHEMBL47703
Cas Number: 37496-00-7
PubChem CID: 108016
Max Phase: Preclinical
Molecular Formula: C16H10O
Molecular Weight: 218.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cc2c3c(c1)ccc1cccc(c13)C1OC21
Standard InChI: InChI=1S/C16H10O/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)17-15/h1-8,15-16H
Standard InChI Key: RJCXKHSGIOKCID-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: 218.25 | Molecular Weight (Monoisotopic): 218.0732 | AlogP: 4.12 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 12.53 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.41 | Np Likeness Score: 0.41 |
| 1. Haber MT, Nashed NT, Jerina DM. (1992) Enantiomeric Composition of Trans-Dihydrodiols Formed from Meso-K-Region Arene Oxides by Microsomal Epoxide Hydrolase, 2 (12): [10.1016/S0960-894X(00)80465-5] |
Source(1):
