| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4466163
Max Phase: Preclinical
Molecular Formula: C15H23NO2
Molecular Weight: 249.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC[C@H]1CCCC[C@]1(O)c1cccc(OC)c1
Standard InChI: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3/t13-,15+/m1/s1
Standard InChI Key: VUMQHLSPUAFKKK-HIFRSBDPSA-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: 249.35 | Molecular Weight (Monoisotopic): 249.1729 | AlogP: 2.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 9.89 | CX LogP: 2.07 | CX LogD: -0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: 0.91 |
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):