| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA395069
Max Phase: Preclinical
Molecular Formula: C18H28N2O
Molecular Weight: 288.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CC2CCC(O)C1CN2Cc1ccccc1
Standard InChI: InChI=1S/C18H28N2O/c1-2-3-11-19-13-16-9-10-18(21)17(19)14-20(16)12-15-7-5-4-6-8-15/h4-8,16-18,21H,2-3,9-14H2,1H3
Standard InChI Key: YPLKWRMDGQZCBK-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 |
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Mu opioid receptor 3620 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 288.44 | Molecular Weight (Monoisotopic): 288.2202 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.71 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.82 | CX LogP: 2.98 | CX LogD: 1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.90 | 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):