ID: ALA49360
Max Phase: Preclinical
Molecular Formula: C20H12O
Molecular Weight: 268.31
Molecule Type: Small molecule
Associated Items:
Synonyms (1): 3B,4A-Dihydrobenzo[9,10]Pyreno[4,5-B]Oxirene
Synonyms from Alternative Forms(1):
Canonical SMILES: c1ccc2c(c1)c1cccc3c1c1c(cccc21)C1OC31
Standard InChI: InChI=1S/C20H12O/c1-2-6-12-11(5-1)13-7-3-9-15-17(13)18-14(12)8-4-10-16(18)20-19(15)21-20/h1-10,19-20H
Standard InChI Key: UOOBFMOYDHLMRB-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: 268.31 | Molecular Weight (Monoisotopic): 268.0888 | AlogP: 5.27 | #Rotatable Bonds: 0 |
| Polar Surface Area: 12.53 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.31 | Np Likeness Score: 0.40 |
| 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):
