ID: ALA3421780
Chembl Id: CHEMBL3421780
PubChem CID: 118735181
Max Phase: Preclinical
Molecular Formula: C20H16N2O
Molecular Weight: 300.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
Standard InChI: InChI=1S/C20H16N2O/c21-15-17-6-7-19(18-8-11-22-12-9-18)20(14-17)23-13-10-16-4-2-1-3-5-16/h1-9,11-12,14H,10,13H2
Standard InChI Key: FGLQOZQIGZKPTR-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: 300.36 | Molecular Weight (Monoisotopic): 300.1263 | AlogP: 4.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.62 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -0.90 |
| 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):
