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ID: ALA210026
Max Phase: Preclinical
Molecular Formula: C18H22N2O
Molecular Weight: 282.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc(CC(c2ccccc2)N2CCNCC2)c1
Standard InChI: InChI=1S/C18H22N2O/c21-17-8-4-5-15(13-17)14-18(16-6-2-1-3-7-16)20-11-9-19-10-12-20/h1-8,13,18-19,21H,9-12,14H2
Standard InChI Key: VPNYIGJUQBPBMU-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine transporters; Norepinephrine & dopamine 216 Activities
Monoamine transporters; serotonin & dopamine 417 Activities
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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
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Properties
| Molecular Weight: 282.39 | Molecular Weight (Monoisotopic): 282.1732 | AlogP: 2.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.50 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.14 | CX Basic pKa: 9.23 | CX LogP: 2.80 | CX LogD: 1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -0.37 |
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):