| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA244650
Max Phase: Preclinical
Molecular Formula: C19H30N2O
Molecular Weight: 302.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CC2CCC(OC)C1CN2Cc1ccccc1
Standard InChI: InChI=1S/C19H30N2O/c1-3-4-12-20-14-17-10-11-19(22-2)18(20)15-21(17)13-16-8-6-5-7-9-16/h5-9,17-19H,3-4,10-15H2,1-2H3
Standard InChI Key: LLOXSLMYRDUVON-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
Kappa opioid receptor 4577 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mu opioid receptor 3620 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: 302.46 | Molecular Weight (Monoisotopic): 302.2358 | AlogP: 3.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 15.71 | 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: 8.94 | CX LogP: 3.62 | CX LogD: 2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -0.18 |
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):