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1,20-Bis-(3-methyl-1H-imidazolium-1-yl)eicosane dichloride ID: ALA2323429
Chembl Id: CHEMBL2323429
PubChem CID: 46186684
Max Phase: Preclinical
Molecular Formula: C28H52Cl2N4
Molecular Weight: 444.75
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[n+]1ccn(CCCCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]
Standard InChI: InChI=1S/C28H52N4.2ClH/c1-29-23-25-31(27-29)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-32-26-24-30(2)28-32;;/h23-28H,3-22H2,1-2H3;2*1H/q+2;;/p-2
Standard InChI Key: BIXOBMWWPHWEJF-UHFFFAOYSA-L
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 444.75Molecular Weight (Monoisotopic): 444.4181AlogP: 6.66#Rotatable Bonds: 21Polar Surface Area: 17.62Molecular Species: NEUTRALHBA: 2HBD: ┄#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 0.58CX LogD: 0.58Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.15Np Likeness Score: -0.11
References 1. Gao Y, Vlahakis JZ, Szarek WA, Brockhausen I.. (2013) Selective inhibition of glycosyltransferases by bivalent imidazolium salts., 21 (5): [PMID:23375091 ] [10.1016/j.bmc.2012.12.034 ]
