| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA396978
Max Phase: Preclinical
Molecular Formula: C15H22N2O
Molecular Weight: 246.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC2CC[C@@H](O)C1CN2Cc1ccccc1
Standard InChI: InChI=1S/C15H22N2O/c1-16-10-13-7-8-15(18)14(16)11-17(13)9-12-5-3-2-4-6-12/h2-6,13-15,18H,7-11H2,1H3/t13?,14?,15-/m1/s1
Standard InChI Key: NHNVWOOBLVBHIJ-YMAMQOFZSA-N
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
Kappa opioid receptor 4577 Activities
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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 |
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Properties
| Molecular Weight: 246.35 | Molecular Weight (Monoisotopic): 246.1732 | AlogP: 1.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.39 | CX LogP: 1.66 | CX LogD: 0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.85 | Np Likeness Score: 0.22 |
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):