| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559529
Max Phase: Preclinical
Molecular Formula: C39H49N4+
Molecular Weight: 573.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NCCCCCCCCCCCCNc2cc(C)[n+](Cc3ccccc3)c3ccccc23)c2ccccc2n1
Standard InChI: InChI=1S/C39H48N4/c1-31-28-37(34-22-14-16-24-36(34)42-31)40-26-18-9-7-5-3-4-6-8-10-19-27-41-38-29-32(2)43(30-33-20-12-11-13-21-33)39-25-17-15-23-35(38)39/h11-17,20-25,28-29H,3-10,18-19,26-27,30H2,1-2H3,(H,40,42)/p+1
Standard InChI Key: QFUVDMNFIQAVBO-UHFFFAOYSA-O
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: 573.85 | Molecular Weight (Monoisotopic): 573.3952 | AlogP: 9.77 | #Rotatable Bonds: 17 |
| Polar Surface Area: 40.83 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 4.39 | CX LogD: 3.15 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.09 | Np Likeness Score: -0.49 |
References
| 1. Galanakis D, Davis CA, Ganellin CR, Dunn PM.. (1996) Synthesis and quantitative structure-activity relationship of a novel series of small conductance Ca(2+)-activated K+ channel blockers related to dequalinium., 39 (2): [PMID:8558503] [10.1021/jm950520i] |
Source
Source(1):