| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2336286
Max Phase: Preclinical
Molecular Formula: C15H20N2
Molecular Weight: 228.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1CCC(c2cccc(C#N)c2)CC1
Standard InChI: InChI=1S/C15H20N2/c1-2-8-17-9-6-14(7-10-17)15-5-3-4-13(11-15)12-16/h3-5,11,14H,2,6-10H2,1H3
Standard InChI Key: JEBBVQHLUNJCDO-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Monoamine oxidase A 2058 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 |
|---|
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: 228.34 | Molecular Weight (Monoisotopic): 228.1626 | AlogP: 3.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.03 | 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: 9.55 | CX LogP: 3.20 | CX LogD: 1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -1.51 |
References
| 1. Pettersson F, Svensson P, Waters S, Waters N, Sonesson C.. (2013) Synthesis, pharmacological evaluation and QSAR modeling of mono-substituted 4-phenylpiperidines and 4-phenylpiperazines., 62 [PMID:23353756] [10.1016/j.ejmech.2012.12.031] |
Source
Source(1):