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ID: ALA210126
Max Phase: Preclinical
Molecular Formula: C20H26N2
Molecular Weight: 294.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccccc1CC(c1ccccc1)N1CCNCC1
Standard InChI: InChI=1S/C20H26N2/c1-2-17-8-6-7-11-19(17)16-20(18-9-4-3-5-10-18)22-14-12-21-13-15-22/h3-11,20-21H,2,12-16H2,1H3
Standard InChI Key: USQDYFAONFKQLW-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: 294.44 | Molecular Weight (Monoisotopic): 294.2096 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| 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: 9.38 | CX LogP: 4.41 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -0.56 |
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):