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ID: ALA1908002
Max Phase: Preclinical
Molecular Formula: C20H12O
Molecular Weight: 268.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 12-Hydroxybenzo[A]Pyrene
Synonyms from Alternative Forms(1):
Canonical SMILES: Oc1cc2c3ccccc3cc3ccc4cccc1c4c32
Standard InChI: InChI=1S/C20H12O/c21-18-11-17-15-6-2-1-4-13(15)10-14-9-8-12-5-3-7-16(18)19(12)20(14)17/h1-11,21H
Standard InChI Key: XWSLTTWKRKWHAT-UHFFFAOYSA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 1-10 257 Activities
UDP-glucuronosyltransferase 1-6 221 Activities
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UDP-glucuronosyltransferase 1-8 233 Activities
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UDP-glucuronosyltransferase 2B7 787 Activities
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Molecule Features
| Natural Product: Yes | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 268.31 | Molecular Weight (Monoisotopic): 268.0888 | AlogP: 5.44 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 4.96 |
| Aromatic Rings: 5 | Heavy Atoms: 21 | QED Weighted: 0.29 | Np Likeness Score: 0.43 |
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):