| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA242077
Max Phase: Preclinical
Molecular Formula: C22H28N2O
Molecular Weight: 336.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@H]1CCC2CN(CCc3ccccc3)C1CN2Cc1ccccc1
Standard InChI: InChI=1S/C22H28N2O/c25-22-12-11-20-16-23(14-13-18-7-3-1-4-8-18)21(22)17-24(20)15-19-9-5-2-6-10-19/h1-10,20-22,25H,11-17H2/t20?,21?,22-/m0/s1
Standard InChI Key: KNLILHFSKCATHQ-HRTMPFAESA-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: 336.48 | Molecular Weight (Monoisotopic): 336.2202 | AlogP: 2.94 | #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: 8.51 | CX LogP: 3.67 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.91 | Np Likeness Score: -0.11 |
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):