| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1907989
Max Phase: Preclinical
Molecular Formula: C20H12O2
Molecular Weight: 284.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Benzo[A]Pyrene-3,6-Quinol
Synonyms from Alternative Forms(1):
Canonical SMILES: Oc1ccc2ccc3c4ccccc4c(O)c4ccc1c2c43
Standard InChI: InChI=1S/C20H12O2/c21-17-10-6-11-5-7-13-12-3-1-2-4-14(12)20(22)16-9-8-15(17)18(11)19(13)16/h1-10,21-22H
Standard InChI Key: MNYTULBCYDHGOF-UHFFFAOYSA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 1-6 221 Activities
UDP-glucuronosyltransferase 1-7 106 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 284.31 | Molecular Weight (Monoisotopic): 284.0837 | AlogP: 5.15 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.95 | CX Basic pKa: | CX LogP: 4.67 | CX LogD: 4.65 |
| Aromatic Rings: 5 | Heavy Atoms: 22 | QED Weighted: 0.30 | Np Likeness Score: 0.64 |
References
| 1. Tukey RH, Strassburg CP.. (2000) Human UDP-glucuronosyltransferases: metabolism, expression, and disease., 40 (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581] |
Source
Source(1):