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ID: ALA1908056
Max Phase: Preclinical
Molecular Formula: C15H13NO2
Molecular Weight: 239.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc2c(c1)Cc1c(O)cccc1-2
Standard InChI: InChI=1S/C15H13NO2/c1-9(17)16-11-5-6-12-10(7-11)8-14-13(12)3-2-4-15(14)18/h2-7,18H,8H2,1H3,(H,16,17)
Standard InChI Key: UPRACZYHTIBSGP-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: 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 |
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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: 239.27 | Molecular Weight (Monoisotopic): 239.0946 | AlogP: 2.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.93 | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: -0.40 |
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):