| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA241952
Max Phase: Preclinical
Molecular Formula: C32H34I2N2O4
Molecular Weight: 510.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc[n+](C)c(Cc3cccc(Cc4c5cc(OC)c(OC)cc5cc[n+]4C)c3)c2cc1OC.[I-].[I-]
Standard InChI: InChI=1S/C32H34N2O4.2HI/c1-33-12-10-23-17-29(35-3)31(37-5)19-25(23)27(33)15-21-8-7-9-22(14-21)16-28-26-20-32(38-6)30(36-4)18-24(26)11-13-34(28)2;;/h7-14,17-20H,15-16H2,1-6H3;2*1H/q+2;;/p-2
Standard InChI Key: KHBVGXXFUCMDIT-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: 510.63 | Molecular Weight (Monoisotopic): 510.2508 | AlogP: 4.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 44.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -4.00 | CX LogD: -4.00 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: 0.37 |
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):