| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA358116
Max Phase: Preclinical
Molecular Formula: C22H30N2O
Molecular Weight: 338.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1
Standard InChI: InChI=1S/C22H30N2O/c1-25-22-11-5-9-21(19-22)12-14-24-17-15-23(16-18-24)13-6-10-20-7-3-2-4-8-20/h2-5,7-9,11,19H,6,10,12-18H2,1H3
Standard InChI Key: OTYCWDJAFZNXAF-UHFFFAOYSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
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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: 338.50 | Molecular Weight (Monoisotopic): 338.2358 | AlogP: 3.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 15.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.34 | CX LogP: 4.35 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.74 |
References
| 1. Zhang Y, Williams W, Torrence-Campbell C, Bowen WD, Rice KC.. (1998) Characterization of novel N,N'-disubstituted piperazines as sigma receptor ligands., 41 (25): [PMID:9836612] [10.1021/jm980143k] |
| 2. Moussa IA, Banister SD, Manoli M, Doddareddy MR, Cui J, Mach RH, Kassiou M.. (2012) Exploration of ring size in a series of cyclic vicinal diamines with σ₁ receptor affinity., 22 (17): [PMID:22850210] [10.1016/j.bmcl.2012.07.026] |
| 3. 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):