| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3352893
Max Phase: Preclinical
Molecular Formula: C22H28N2O2
Molecular Weight: 352.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CCCN2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1
Standard InChI: InChI=1S/C22H28N2O2/c1-2-5-19(6-3-1)7-4-11-23-13-15-24(16-14-23)12-10-20-8-9-21-22(17-20)26-18-25-21/h1-3,5-6,8-9,17H,4,7,10-16,18H2
Standard InChI Key: WFAROYFSCXHRLW-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
Dopamine transporter 139 Activities
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Serotonin transporter 150 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: 352.48 | Molecular Weight (Monoisotopic): 352.2151 | AlogP: 3.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.32 | CX LogP: 4.13 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.53 |
References
| 1. Xu R, Lord SA, Peterson RM, Fergason-Cantrell EA, Lever JR, Lever SZ.. (2015) Ether modifications to 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine (SA4503): effects on binding affinity and selectivity for sigma receptors and monoamine transporters., 23 (1): [PMID:25468036] [10.1016/j.bmc.2014.11.007] |
Source
Source(1):