| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4593797
Max Phase: Preclinical
Molecular Formula: C17H22ClFN2O3
Molecular Weight: 320.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(CCOc1cc(COc2cccc(F)c2)on1)CC1CC1.Cl
Standard InChI: InChI=1S/C17H21FN2O3.ClH/c1-20(11-13-5-6-13)7-8-21-17-10-16(23-19-17)12-22-15-4-2-3-14(18)9-15;/h2-4,9-10,13H,5-8,11-12H2,1H3;1H
Standard InChI Key: BHMPIZBUHQYHSK-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma opioid receptor 1607 Activities
Sigma intracellular receptor 2 922 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 320.36 | Molecular Weight (Monoisotopic): 320.1536 | AlogP: 3.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 47.73 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.11 | CX LogP: 3.20 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -2.14 |
References
| 1. Sun H, Shi M, Zhang W, Zheng YM, Xu YZ, Shi JJ, Liu T, Gunosewoyo H, Pang T, Gao ZB, Yang F, Tang J, Yu LF.. (2016) Development of Novel Alkoxyisoxazoles as Sigma-1 Receptor Antagonists with Antinociceptive Efficacy., 59 (13): [PMID:27309376] [10.1021/acs.jmedchem.6b00571] |
Source
Source(1):