| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4104454
Max Phase: Preclinical
Molecular Formula: C21H24F3N3O4
Molecular Weight: 439.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(CCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
Standard InChI: InChI=1S/C21H24F3N3O4/c1-30-19-10-14-6-9-26(13-15(14)11-20(19)31-2)8-3-7-25-16-4-5-18(27(28)29)17(12-16)21(22,23)24/h4-5,10-12,25H,3,6-9,13H2,1-2H3
Standard InChI Key: KSYRLJMOCSMZPY-UHFFFAOYSA-N
Associated Targets(Human)
Sigma intracellular receptor 2 973 Activities
Associated Targets(non-human)
Sigma-1 receptor 3326 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 439.43 | Molecular Weight (Monoisotopic): 439.1719 | AlogP: 4.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.75 | CX LogP: 3.79 | CX LogD: 3.28 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -1.25 |
References
| 1. Amata E, Dichiara M, Arena E, Pittalà V, Pistarà V, Cardile V, Graziano ACE, Fraix A, Marrazzo A, Sortino S, Prezzavento O.. (2017) Novel Sigma Receptor Ligand-Nitric Oxide Photodonors: Molecular Hybrids for Double-Targeted Antiproliferative Effect., 60 (23): [PMID:29172528] [10.1021/acs.jmedchem.7b00791] |
Source
Source(1):