| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA242790
Max Phase: Preclinical
Molecular Formula: C30H38I2N2O6
Molecular Weight: 522.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc[n+](C)c(CCCCc3c4c(OC)c(OC)c(OC)cc4cc[n+]3C)c2c(OC)c1OC.[I-].[I-]
Standard InChI: InChI=1S/C30H38N2O6.2HI/c1-31-15-13-19-17-23(33-3)27(35-5)29(37-7)25(19)21(31)11-9-10-12-22-26-20(14-16-32(22)2)18-24(34-4)28(36-6)30(26)38-8;;/h13-18H,9-12H2,1-8H3;2*1H/q+2;;/p-2
Standard InChI Key: JCXXWMSASQIXOB-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: 522.64 | Molecular Weight (Monoisotopic): 522.2719 | AlogP: 4.26 | #Rotatable Bonds: 11 |
| 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: -5.07 | CX LogD: -5.07 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.22 | Np Likeness Score: 0.57 |
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):