| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA210028
Max Phase: Preclinical
Molecular Formula: C19H24N2
Molecular Weight: 280.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1CC(c1ccccc1)N1CCNCC1
Standard InChI: InChI=1S/C19H24N2/c1-16-7-5-6-10-18(16)15-19(17-8-3-2-4-9-17)21-13-11-20-12-14-21/h2-10,19-20H,11-15H2,1H3
Standard InChI Key: XPYLNZBNFQMTKZ-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin and norepinephrine transporters (SERT/NET) 90 Activities
Dopamine transporter 10535 Activities
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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 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 |
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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: 280.42 | Molecular Weight (Monoisotopic): 280.1939 | AlogP: 3.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.42 | CX LogP: 3.97 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -0.91 |
References
| 1. Jonathan Fray M, Bish G, Brown AD, Fish PV, Stobie A, Wakenhut F, Whitlock GA.. (2006) N-(1,2-diphenylethyl)piperazines: a new class of dual serotonin/noradrenaline reuptake inhibitor., 16 (16): [PMID:16750359] [10.1016/j.bmcl.2006.05.051] |
Source
Source(1):