| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA242791
Max Phase: Preclinical
Molecular Formula: C28H26I2N2
Molecular Weight: 390.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1ccc2ccccc2c1Cc1cccc(Cc2c3ccccc3cc[n+]2C)c1.[I-].[I-]
Standard InChI: InChI=1S/C28H26N2.2HI/c1-29-16-14-23-10-3-5-12-25(23)27(29)19-21-8-7-9-22(18-21)20-28-26-13-6-4-11-24(26)15-17-30(28)2;;/h3-18H,19-20H2,1-2H3;2*1H/q+2;;/p-2
Standard InChI Key: VQJOVEPTUOWNNK-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: 390.53 | Molecular Weight (Monoisotopic): 390.2085 | AlogP: 4.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 7.76 | Molecular Species: NEUTRAL | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.37 | CX LogD: -3.37 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: 0.29 |
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):