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ID: ALA3901865
Max Phase: Preclinical
Molecular Formula: C23H19NO5S2
Molecular Weight: 453.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2sc(SCCCCOc3c4ccoc4cc4oc(=O)ccc34)nc2c1
Standard InChI: InChI=1S/C23H19NO5S2/c1-26-14-4-6-20-17(12-14)24-23(31-20)30-11-3-2-9-28-22-15-5-7-21(25)29-19(15)13-18-16(22)8-10-27-18/h4-8,10,12-13H,2-3,9,11H2,1H3
Standard InChI Key: YUVZONDOVFMIIX-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: 453.54 | Molecular Weight (Monoisotopic): 453.0705 | AlogP: 6.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.56 | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.16 | Np Likeness Score: -0.51 |
References
| 1. (2006) 5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, |
Source
Source(1):