ID: ALA1743216
Chembl Id: CHEMBL1743216
PubChem CID: 12582492
Max Phase: Preclinical
Molecular Formula: C22H16O3
Molecular Weight: 328.37
Molecule Type: Small molecule
Associated Items:
Synonyms: Dibenz[A,H]Anthracene Diol Epoxide | CHEMBL1743216|Dibenz[A,H]Anthracene Diol Epoxide
Canonical SMILES: OC1c2c(ccc3cc4c(ccc5ccccc54)cc23)C2OC2C1O
Standard InChI: InChI=1S/C22H16O3/c23-19-18-15(21-22(25-21)20(19)24)8-7-13-9-16-12(10-17(13)18)6-5-11-3-1-2-4-14(11)16/h1-10,19-24H
Standard InChI Key: LBOOERJKINPNNR-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 328.37 | Molecular Weight (Monoisotopic): 328.1099 | AlogP: 3.99 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 52.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.84 | CX Basic pKa: ┄ | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.29 | Np Likeness Score: 1.12 |
| 1. (2008) Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, |
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