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ID: ALA3976058
Max Phase: Preclinical
Molecular Formula: C16H13NO4
Molecular Weight: 283.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCCCCOc1c2occc2cc2ccc(=O)oc12
Standard InChI: InChI=1S/C16H13NO4/c17-7-2-1-3-8-19-16-14-12(6-9-20-14)10-11-4-5-13(18)21-15(11)16/h4-6,9-10H,1-3,8H2
Standard InChI Key: NYNSTHWCEKMQIT-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: 283.28 | Molecular Weight (Monoisotopic): 283.0845 | AlogP: 3.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.37 | 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: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: 0.74 |
References
| 1. (2006) 5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, |
Source
Source(1):