| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1929287
Max Phase: Preclinical
Molecular Formula: C17H34ClN
Molecular Weight: 251.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCCN(CCCCC2CCCCC2)C1.Cl
Standard InChI: InChI=1S/C17H33N.ClH/c1-17(2)12-8-14-18(15-17)13-7-6-11-16-9-4-3-5-10-16;/h16H,3-15H2,1-2H3;1H
Standard InChI Key: SQLPQBLCEKUPJK-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase 132 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 |
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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: 251.46 | Molecular Weight (Monoisotopic): 251.2613 | AlogP: 4.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.98 | CX LogP: 5.15 | CX LogD: 2.62 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: -0.02 |
References
| 1. Ferorelli S, Abate C, Pedone MP, Colabufo NA, Contino M, Perrone R, Berardi F.. (2011) Synthesis and binding assays of novel 3,3-dimethylpiperidine derivatives with various lipophilicities as σ₁ receptor ligands., 19 (24): [PMID:22075234] [10.1016/j.bmc.2011.10.023] |
Source
Source(1):