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ID: ALA3959937
Max Phase: Preclinical
Molecular Formula: C21H18O5
Molecular Weight: 350.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2c(OCCCOCc3ccccc3)c3ccoc3cc2o1
Standard InChI: InChI=1S/C21H18O5/c22-20-8-7-16-19(26-20)13-18-17(9-12-24-18)21(16)25-11-4-10-23-14-15-5-2-1-3-6-15/h1-3,5-9,12-13H,4,10-11,14H2
Standard InChI Key: OZTVPDKZPOLUQI-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): 350.1154 | AlogP: 4.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: 0.33 |
References
| 1. (2006) 5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, |
Source
Source(1):