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ID: ALA3978528
Max Phase: Preclinical
Molecular Formula: C18H16N2O4
Molecular Weight: 324.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2c(OCCCCn3cccn3)c3ccoc3cc2o1
Standard InChI: InChI=1S/C18H16N2O4/c21-17-5-4-13-16(24-17)12-15-14(6-11-22-15)18(13)23-10-2-1-8-20-9-3-7-19-20/h3-7,9,11-12H,1-2,8,10H2
Standard InChI Key: JSWPCSDLXYCWSZ-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv1.3 1067 Activities
Voltage-gated potassium channel subunit Kv1.5 1353 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: 324.34 | Molecular Weight (Monoisotopic): 324.1110 | AlogP: 3.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.16 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: -0.49 |
References
| 1. (2006) 5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, |
Source
Source(1):