| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559528
Max Phase: Preclinical
Molecular Formula: C39H49N4O2+
Molecular Weight: 605.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C[n+]2c(C)cc(NCCCCCCCCCCNc3cc(C)nc4ccccc34)c3ccccc32)cc(OC)c1
Standard InChI: InChI=1S/C39H48N4O2/c1-29-23-37(34-17-11-13-19-36(34)42-29)40-21-15-9-7-5-6-8-10-16-22-41-38-24-30(2)43(39-20-14-12-18-35(38)39)28-31-25-32(44-3)27-33(26-31)45-4/h11-14,17-20,23-27H,5-10,15-16,21-22,28H2,1-4H3,(H,40,42)/p+1
Standard InChI Key: GDERYWIOGUTQMC-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: 605.85 | Molecular Weight (Monoisotopic): 605.3850 | AlogP: 9.00 | #Rotatable Bonds: 17 |
| Polar Surface Area: 59.29 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 3.19 | CX LogD: 1.95 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.08 | Np Likeness Score: -0.46 |
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):