| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA204437
Max Phase: Preclinical
Molecular Formula: C20H18O6
Molecular Weight: 354.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1c(C(=O)/C=C/c2cccc(O)c2)c(O)c(OC)c2occc12
Standard InChI: InChI=1S/C20H18O6/c1-3-25-18-14-9-10-26-19(14)20(24-2)17(23)16(18)15(22)8-7-12-5-4-6-13(21)11-12/h4-11,21,23H,3H2,1-2H3/b8-7+
Standard InChI Key: CQSCZYNTADGZOI-BQYQJAHWSA-N
Associated Targets(non-human)
Voltage-gated potassium channel subunit Kv1.3 114 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 354.36 | Molecular Weight (Monoisotopic): 354.1103 | AlogP: 4.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.61 | CX Basic pKa: | CX LogP: 4.13 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: 0.98 |
References
| 1. Harvey AJ, Baell JB, Toovey N, Homerick D, Wulff H.. (2006) A new class of blockers of the voltage-gated potassium channel Kv1.3 via modification of the 4- or 7-position of khellinone., 49 (4): [PMID:16480279] [10.1021/jm050839v] |
Source
Source(1):