| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550731
Max Phase: Preclinical
Molecular Formula: C17H23NO2
Molecular Weight: 273.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@]1(c2ccccc2)CCC=C[C@@H]1N(C)C
Standard InChI: InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m0/s1
Standard InChI Key: WDEFBBTXULIOBB-DOTOQJQBSA-N
Associated Targets(Human)
Solute carrier family 22 member 1 646 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 273.38 | Molecular Weight (Monoisotopic): 273.1729 | AlogP: 2.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.60 | CX LogP: 3.35 | CX LogD: 2.13 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: 0.57 |
References
| 1. Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, Brockmöller J, Tzvetkov MV.. (2019) Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1., 62 (21): [PMID:31597043] [10.1021/acs.jmedchem.9b01301] |
Source
Source(1):