| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA204255
Max Phase: Preclinical
Molecular Formula: C22H18O5
Molecular Weight: 362.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)c(C(C)=O)c(OCc2ccc3ccccc3c2)c2ccoc12
Standard InChI: InChI=1S/C22H18O5/c1-13(23)18-19(24)22(25-2)21-17(9-10-26-21)20(18)27-12-14-7-8-15-5-3-4-6-16(15)11-14/h3-11,24H,12H2,1-2H3
Standard InChI Key: JIELYSIFLYPDGU-UHFFFAOYSA-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: 362.38 | Molecular Weight (Monoisotopic): 362.1154 | AlogP: 5.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.58 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.41 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: 0.68 |
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):