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ID: ALA3923137
Max Phase: Preclinical
Molecular Formula: C20H19ClN2O4
Molecular Weight: 350.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=c1ccc2c(OCCCCNc3ccncc3)c3ccoc3cc2o1
Standard InChI: InChI=1S/C20H18N2O4.ClH/c23-19-4-3-15-18(26-19)13-17-16(7-12-24-17)20(15)25-11-2-1-8-22-14-5-9-21-10-6-14;/h3-7,9-10,12-13H,1-2,8,11H2,(H,21,22);1H
Standard InChI Key: WSPHQUBHCZCWTH-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: 350.37 | Molecular Weight (Monoisotopic): 350.1267 | AlogP: 4.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.50 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.84 | CX LogP: 2.42 | CX LogD: 1.55 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 0.05 |
References
| 1. (2006) 5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, |
Source
Source(1):