ID: ALA3421768
Chembl Id: CHEMBL3421768
PubChem CID: 118735169
Max Phase: Preclinical
Molecular Formula: C18H14N2O3
Molecular Weight: 306.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(-c2ccncc2)c(OCc2ccccc2)c1
Standard InChI: InChI=1S/C18H14N2O3/c21-20(22)16-6-7-17(15-8-10-19-11-9-15)18(12-16)23-13-14-4-2-1-3-5-14/h1-12H,13H2
Standard InChI Key: OVXKQKSKDOQCOM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: 4.38 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -1.02 |
| 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(1):
