| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA429103
Max Phase: Preclinical
Molecular Formula: C25H34N2O
Molecular Weight: 378.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CC2CCC(OCc3ccccc3)C1CN2Cc1ccccc1
Standard InChI: InChI=1S/C25H34N2O/c1-2-3-16-26-18-23-14-15-25(28-20-22-12-8-5-9-13-22)24(26)19-27(23)17-21-10-6-4-7-11-21/h4-13,23-25H,2-3,14-20H2,1H3
Standard InChI Key: BAWRLAUIQOALAY-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: 378.56 | Molecular Weight (Monoisotopic): 378.2671 | AlogP: 4.72 | #Rotatable Bonds: 8 |
| 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: 8.84 | CX LogP: 5.35 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -0.21 |
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):