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ID: ALA3953466
Max Phase: Preclinical
Molecular Formula: C19H16N2O4S
Molecular Weight: 368.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2c(OCCCCSc3ncccn3)c3ccoc3cc2o1
Standard InChI: InChI=1S/C19H16N2O4S/c22-17-5-4-13-16(25-17)12-15-14(6-10-23-15)18(13)24-9-1-2-11-26-19-20-7-3-8-21-19/h3-8,10,12H,1-2,9,11H2
Standard InChI Key: RXBBGCUTEXDBEI-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: 368.41 | Molecular Weight (Monoisotopic): 368.0831 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.21 | Np Likeness Score: -0.17 |
References
| 1. (2006) 5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, |
Source
Source(1):