| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA203647
Max Phase: Preclinical
Molecular Formula: C18H15NO7
Molecular Weight: 357.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C(C)=O)c(O)c(OCc2cccc([N+](=O)[O-])c2)c2occc12
Standard InChI: InChI=1S/C18H15NO7/c1-10(20)14-15(21)18(17-13(6-7-25-17)16(14)24-2)26-9-11-4-3-5-12(8-11)19(22)23/h3-8,21H,9H2,1-2H3
Standard InChI Key: YQJJVDMMQACJSA-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: 357.32 | Molecular Weight (Monoisotopic): 357.0849 | AlogP: 3.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.36 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: 0.29 |
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):