| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2336287
Max Phase: Preclinical
Molecular Formula: C14H19F3N2O3S
Molecular Weight: 352.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1CCN(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1
Standard InChI: InChI=1S/C14H19F3N2O3S/c1-2-6-18-7-9-19(10-8-18)12-4-3-5-13(11-12)22-23(20,21)14(15,16)17/h3-5,11H,2,6-10H2,1H3
Standard InChI Key: MNFJFYQWAWITDZ-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
| 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: 352.38 | Molecular Weight (Monoisotopic): 352.1068 | AlogP: 2.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.30 | CX LogP: 4.02 | CX LogD: 3.07 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.47 |
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):