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ID: ALA265584
Max Phase: Preclinical
Molecular Formula: C17H25NO
Molecular Weight: 259.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC1CCCC(c2ccccc2)(N2CCCCC2)C1
Standard InChI: InChI=1S/C17H25NO/c19-16-10-7-11-17(14-16,15-8-3-1-4-9-15)18-12-5-2-6-13-18/h1,3-4,8-9,16,19H,2,5-7,10-14H2
Standard InChI Key: NHEKQIGDKRYTQF-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate [NMDA] receptor subunit epsilon 3 367 Activities
Muscarinic acetylcholine receptor 91 Activities
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Opioid receptor 338 Activities
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Mus musculus 284745 Activities
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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 |
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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: 259.39 | Molecular Weight (Monoisotopic): 259.1936 | AlogP: 3.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.08 | CX LogP: 3.03 | CX LogD: 0.41 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: 0.60 |
References
| 1. Kamenka JM, Chiche B, Goudal R, Geneste P, Vignon J, Vincent JP, Lazdunski M.. (1982) Chemical synthesis and molecular pharmacology of hydroxylated 1-(1-phenylcyclohexyl-piperidine derivatives., 25 (4): [PMID:6279847] [10.1021/jm00346a019] |
| 2. Kamenka JM, Chiche B, Goudal R, Geneste P, Vignon J, Vincent JP, Lazdunski M.. (1982) Chemical synthesis and molecular pharmacology of hydroxylated 1-(1-phenylcyclohexyl-piperidine derivatives., 25 (4): [PMID:6279847] [10.1021/jm00346a019] |
Source
Source(1):