| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559530
Max Phase: Preclinical
Molecular Formula: C37H45N4+
Molecular Weight: 545.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NCCCCCCCCCCNc2cc(C)[n+](Cc3ccccc3)c3ccccc23)c2ccccc2n1
Standard InChI: InChI=1S/C37H44N4/c1-29-26-35(32-20-12-14-22-34(32)40-29)38-24-16-7-5-3-4-6-8-17-25-39-36-27-30(2)41(28-31-18-10-9-11-19-31)37-23-15-13-21-33(36)37/h9-15,18-23,26-27H,3-8,16-17,24-25,28H2,1-2H3,(H,38,40)/p+1
Standard InChI Key: YJQGQNOJHGKGNA-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: 545.80 | Molecular Weight (Monoisotopic): 545.3639 | AlogP: 8.99 | #Rotatable Bonds: 15 |
| 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: 3.50 | CX LogD: 2.26 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.10 | Np Likeness Score: -0.52 |
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):