| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1929283
Max Phase: Preclinical
Molecular Formula: C16H22ClNO
Molecular Weight: 243.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCCN(Cc2cc3ccccc3o2)C1.Cl
Standard InChI: InChI=1S/C16H21NO.ClH/c1-16(2)8-5-9-17(12-16)11-14-10-13-6-3-4-7-15(13)18-14;/h3-4,6-7,10H,5,8-9,11-12H2,1-2H3;1H
Standard InChI Key: ROWZTGIPQWTFPD-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: 243.35 | Molecular Weight (Monoisotopic): 243.1623 | AlogP: 4.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 16.38 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 3.59 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -0.39 |
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):