ID: ALA3421765
Chembl Id: CHEMBL3421765
PubChem CID: 118735166
Max Phase: Preclinical
Molecular Formula: C18H14N2O3
Molecular Weight: 306.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(-c2cccnc2)c(OCc2ccccc2)c1
Standard InChI: InChI=1S/C18H14N2O3/c21-20(22)16-8-9-17(15-7-4-10-19-12-15)18(11-16)23-13-14-5-2-1-3-6-14/h1-12H,13H2
Standard InChI Key: YLRVMCQQJPRAJA-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 306.32 | Molecular Weight (Monoisotopic): 306.1004 | AlogP: 4.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.53 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -1.16 |
| 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] |
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