| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA242579
Max Phase: Preclinical
Molecular Formula: C29H36I2N2O4
Molecular Weight: 476.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc[n+](C)c(CCCCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC.[I-].[I-]
Standard InChI: InChI=1S/C29H36N2O4.2HI/c1-30-14-12-20-16-26(32-3)28(34-5)18-22(20)24(30)10-8-7-9-11-25-23-19-29(35-6)27(33-4)17-21(23)13-15-31(25)2;;/h12-19H,7-11H2,1-6H3;2*1H/q+2;;/p-2
Standard InChI Key: HFZQWOULMPETGJ-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: 476.62 | Molecular Weight (Monoisotopic): 476.2664 | AlogP: 4.63 | #Rotatable Bonds: 10 |
| Polar Surface Area: 44.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -4.31 | CX LogD: -4.31 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: 0.44 |
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):