| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA242789
Max Phase: Preclinical
Molecular Formula: C29H36I2N2O6
Molecular Weight: 508.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc[n+](C)c(CCCc3c4c(OC)c(OC)c(OC)cc4cc[n+]3C)c2c(OC)c1OC.[I-].[I-]
Standard InChI: InChI=1S/C29H36N2O6.2HI/c1-30-14-12-18-16-22(32-3)26(34-5)28(36-7)24(18)20(30)10-9-11-21-25-19(13-15-31(21)2)17-23(33-4)27(35-6)29(25)37-8;;/h12-17H,9-11H2,1-8H3;2*1H/q+2;;/p-2
Standard InChI Key: QPUUOOIBIAQQTK-UHFFFAOYSA-L
Associated Targets(non-human)
Small conductance calcium-activated potassium channel 260 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: 508.62 | Molecular Weight (Monoisotopic): 508.2562 | AlogP: 3.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 63.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -5.52 | CX LogD: -5.52 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: 0.58 |
References
| 1. Graulich A, Dilly S, Farce A, Scuvée-Moreau J, Waroux O, Lamy C, Chavatte P, Seutin V, Liégeois JF.. (2007) Synthesis and radioligand binding studies of bis-isoquinolinium derivatives as small conductance Ca(2+)-activated K(+) channel blockers., 50 (21): [PMID:17867663] [10.1021/jm070412j] |
Source
Source(1):