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ID: ALA3932874
Max Phase: Preclinical
Molecular Formula: C18H16N2O4S2
Molecular Weight: 388.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc(SCCCCOc2c3ccoc3cc3oc(=O)ccc23)s1
Standard InChI: InChI=1S/C18H16N2O4S2/c1-11-19-20-18(26-11)25-9-3-2-7-23-17-12-4-5-16(21)24-15(12)10-14-13(17)6-8-22-14/h4-6,8,10H,2-3,7,9H2,1H3
Standard InChI Key: ANTAPHYDQSIFIK-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: 388.47 | Molecular Weight (Monoisotopic): 388.0551 | AlogP: 4.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.26 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.26 | Np Likeness Score: -0.53 |
References
| 1. (2006) 5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, |
Source
Source(1):