| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA204695
Max Phase: Preclinical
Molecular Formula: C21H22O5
Molecular Weight: 354.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)c(C(C)=O)c(OCc2ccc(C(C)C)cc2)c2ccoc12
Standard InChI: InChI=1S/C21H22O5/c1-12(2)15-7-5-14(6-8-15)11-26-19-16-9-10-25-20(16)21(24-4)18(23)17(19)13(3)22/h5-10,12,23H,11H2,1-4H3
Standard InChI Key: AIUFXCOEFKHMCS-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: 354.40 | Molecular Weight (Monoisotopic): 354.1467 | AlogP: 5.05 | #Rotatable Bonds: 6 |
| 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: 4.69 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | 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):