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ID: ALA3421770
Max Phase: Preclinical
Molecular Formula: C20H18N2O3
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(-c2ccncc2)c(OCCCc2ccccc2)c1
Standard InChI: InChI=1S/C20H18N2O3/c23-22(24)18-8-9-19(17-10-12-21-13-11-17)20(15-18)25-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-13,15H,4,7,14H2
Standard InChI Key: IGXKTKWIRHTBJG-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
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Properties
| Molecular Weight: 334.38 | Molecular Weight (Monoisotopic): 334.1317 | AlogP: 4.67 | #Rotatable Bonds: 7 |
| 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: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.36 | Np Likeness Score: -0.89 |
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):