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1,10-di(4-phenoxy-1-quinoliniumyl)decane

ID: ALA118648

Chembl Id: CHEMBL118648

PubChem CID: 10079214

Max Phase: Preclinical

Molecular Formula: C40H42N2O2+2

Molecular Weight: 582.79

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  c1ccc(Oc2cc[n+](CCCCCCCCCC[n+]3ccc(Oc4ccccc4)c4ccccc43)c3ccccc23)cc1

Standard InChI:  InChI=1S/C40H42N2O2/c1(3-5-17-29-41-31-27-39(35-23-13-15-25-37(35)41)43-33-19-9-7-10-20-33)2-4-6-18-30-42-32-28-40(36-24-14-16-26-38(36)42)44-34-21-11-8-12-22-34/h7-16,19-28,31-32H,1-6,17-18,29-30H2/q+2

Standard InChI Key:  JOFKOWQYAVSIQM-UHFFFAOYSA-N

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Kcnn2 Small conductance calcium-activated potassium channel (260 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 582.79Molecular Weight (Monoisotopic): 582.3235AlogP: 9.97#Rotatable Bonds: 15
Polar Surface Area: 26.22Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 1.74CX LogD: 1.74
Aromatic Rings: 6Heavy Atoms: 44QED Weighted: 0.09Np Likeness Score: 0.01

References

1. Galanakis D, Calder JA, Ganellin CR, Owen CS, Dunn PM..  (1995)  Synthesis and quantitative structure-activity relationships of dequalinium analogues as K+ channel blockers: investigation into the role of the substituent at position 4 of the quinoline ring.,  38  (18): [PMID:7658440] [10.1021/jm00018a013]
2. Galanakis D, Davis CA, Del Rey Herrero B, Robin Ganellin C, Dunn PM, Jenkinson DH.  (1995)  Synthesis and qsar of dequalinium analogues AS K+ channel blockers. investigations on the role of the 4-amino group,  (6): [10.1016/0960-894X(95)00073-3]

Source