ID: ALA1743217
Max Phase: Preclinical
Molecular Formula: C24H16O3
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Dibenzo[A,L]Pyrene Diol Epoxide
Synonyms from Alternative Forms(1):
Canonical SMILES: OC1c2c(cc3ccc4cccc5c6ccccc6c2c3c45)C2OC2C1O
Standard InChI: InChI=1S/C24H16O3/c25-21-20-16(23-24(27-23)22(21)26)10-12-9-8-11-4-3-7-14-13-5-1-2-6-15(13)19(20)18(12)17(11)14/h1-10,21-26H
Standard InChI Key: WVRJTJXJEXHJBK-UHFFFAOYSA-N
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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: 352.39 | Molecular Weight (Monoisotopic): 352.1099 | AlogP: 4.59 | #Rotatable Bonds: 0 |
| Polar Surface Area: 52.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.83 | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.24 | Np Likeness Score: 1.10 |
| 1. (2008) Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, |
Source(1):
