ID: ALA3360017
Chembl Id: CHEMBL3360017
PubChem CID: 118723997
Max Phase: Preclinical
Molecular Formula: C23H31FN2O2
Molecular Weight: 386.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCF
Standard InChI: InChI=1S/C23H31FN2O2/c1-27-23-18-21(9-10-22(23)28-19-24)11-13-26-16-14-25(15-17-26)12-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10,18H,5,8,11-17,19H2,1H3
Standard InChI Key: BEMJANRMADTXFH-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: 386.51 | Molecular Weight (Monoisotopic): 386.2370 | AlogP: 3.79 | #Rotatable Bonds: 10 |
| 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: 4.37 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -0.57 |
| 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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