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ID: ALA3421769
Max Phase: Preclinical
Molecular Formula: C19H16N2O3
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
Standard InChI: InChI=1S/C19H16N2O3/c22-21(23)17-6-7-18(16-8-11-20-12-9-16)19(14-17)24-13-10-15-4-2-1-3-5-15/h1-9,11-12,14H,10,13H2
Standard InChI Key: NJQHXTMWQLKXLM-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 11B1 1750 Activities
Cytochrome P450 11B2 2325 Activities
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Cytochrome P450 19A1 6099 Activities
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Associated Targets(non-human)
Cytochrome P450 11B1 49 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: 320.35 | Molecular Weight (Monoisotopic): 320.1161 | AlogP: 4.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.38 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -0.90 |
References
| 1. Hu Q, Kunde J, Hanke N, Hartmann RW.. (2015) Identification of 4-(4-nitro-2-phenethoxyphenyl)pyridine as a promising new lead for discovering inhibitors of both human and rat 11β-Hydroxylase., 96 [PMID:25874338] [10.1016/j.ejmech.2015.04.013] |
Source
Source(1):