ID: ALA3360026
Chembl Id: CHEMBL3360026
PubChem CID: 118724005
Max Phase: Preclinical
Molecular Formula: C23H30N2O2
Molecular Weight: 366.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(CCCN2CCN(CCc3ccc4c(c3)OCCO4)CC2)cc1
Standard InChI: InChI=1S/C23H30N2O2/c1-2-5-20(6-3-1)7-4-11-24-13-15-25(16-14-24)12-10-21-8-9-22-23(19-21)27-18-17-26-22/h1-3,5-6,8-9,19H,4,7,10-18H2
Standard InChI Key: ZSHNTSHVTOYHHK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 366.51 | Molecular Weight (Monoisotopic): 366.2307 | AlogP: 3.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.33 | CX LogP: 4.02 | CX LogD: 3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.71 |
| 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] |
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