| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA244449
Max Phase: Preclinical
Molecular Formula: C29H34N2O
Molecular Weight: 426.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CCN2CC3CCC(OCc4ccccc4)C2CN3Cc2ccccc2)cc1
Standard InChI: InChI=1S/C29H34N2O/c1-4-10-24(11-5-1)18-19-30-21-27-16-17-29(32-23-26-14-8-3-9-15-26)28(30)22-31(27)20-25-12-6-2-7-13-25/h1-15,27-29H,16-23H2
Standard InChI Key: ZAHVVNIZJLWYRP-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: 426.60 | Molecular Weight (Monoisotopic): 426.2671 | AlogP: 5.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 15.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.31 | CX LogP: 6.04 | CX LogD: 5.08 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -0.16 |
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):