| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1929284
Max Phase: Preclinical
Molecular Formula: C18H26N2
Molecular Weight: 270.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCCN(CCCn2ccc3ccccc32)C1
Standard InChI: InChI=1S/C18H26N2/c1-18(2)10-5-11-19(15-18)12-6-13-20-14-9-16-7-3-4-8-17(16)20/h3-4,7-9,14H,5-6,10-13,15H2,1-2H3
Standard InChI Key: ACSAOZJVYHAOLW-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: 270.42 | Molecular Weight (Monoisotopic): 270.2096 | AlogP: 4.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 8.17 | 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: 10.14 | CX LogP: 3.97 | CX LogD: 1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -0.99 |
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):