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ID: ALA1907998
Max Phase: Preclinical
Molecular Formula: C12H11NO2
Molecular Weight: 201.22
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 1,2-Dihydroxydiphenylamine
Synonyms from Alternative Forms(1):
Canonical SMILES: Oc1cccc(Nc2ccccc2)c1O
Standard InChI: InChI=1S/C12H11NO2/c14-11-8-4-7-10(12(11)15)13-9-5-2-1-3-6-9/h1-8,13-15H
Standard InChI Key: ZNKLACXCGOFVBZ-UHFFFAOYSA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 1-1 448 Activities
UDP-glucuronosyltransferase 1-10 257 Activities
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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 |
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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: 201.22 | Molecular Weight (Monoisotopic): 201.0790 | AlogP: 2.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.63 | CX Basic pKa: 1.05 | CX LogP: 2.81 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.65 | Np Likeness Score: -0.34 |
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):