| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA244450
Max Phase: Preclinical
Molecular Formula: C17H26N2O2
Molecular Weight: 290.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1(OC)CCC2CN(C)C1CN2Cc1ccccc1
Standard InChI: InChI=1S/C17H26N2O2/c1-18-12-15-9-10-17(20-2,21-3)16(18)13-19(15)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
Standard InChI Key: DYQCCDJANMOVRW-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
Mu opioid receptor 3620 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Kappa opioid receptor 4577 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 290.41 | Molecular Weight (Monoisotopic): 290.1994 | AlogP: 1.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.39 | CX LogP: 2.52 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: 0.17 |
References
| 1. Weigl M, Wünsch B.. (2007) Synthesis of bridged piperazines with sigma receptor affinity., 42 (10): [PMID:17420073] [10.1016/j.ejmech.2007.02.005] |
Source
Source(1):