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Record Information
Version3.6
Creation Date2013-07-09 16:13:14 UTC
Update Date2016-02-11 08:17:12 UTC
HMDB IDHMDB61024
Secondary Accession NumbersNone
Metabolite Identification
Common Namemono-isopropyl-disopyramide
Descriptionmono-isopropyl-disopyramide is a metabolite of disopyramide. Disopyramide (trade names Norpace and Rythmodan) is an antiarrhythmic medication used in the treatment of Ventricular Tachycardia. It is a sodium channel blocker and therefor classified as a Class 1a anti-arrhythmic agent. ’ Disopyramide has a negative inotropic effect on the ventricular myocardium, significantly decreasing the contractility. ' Disopyramide also has an anticholinergic effect on the heart which accounts for many adverse side effects. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H23N3O
Average Molecular Weight297.3947
Monoisotopic Molecular Weight297.184112373
IUPAC Name2-phenyl-4-[(propan-2-yl)amino]-2-(pyridin-2-yl)butanimidic acid
Traditional Name4-(isopropylamino)-2-phenyl-2-(pyridin-2-yl)butanimidic acid
CAS Registry NumberNot Available
SMILES
CC(C)NCCC(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=N1
InChI Identifier
InChI=1/C18H23N3O/c1-14(2)20-13-11-18(17(19)22,15-8-4-3-5-9-15)16-10-6-7-12-21-16/h3-10,12,14,20H,11,13H2,1-2H3,(H2,19,22)
InChI KeyInChIKey=UWNSWIXIVDMCHZ-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.038 mg/mLALOGPS
logP2.16ALOGPS
logP0.44ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)12.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity109.39 m3·mol-1ChemAxon
Polarizability33.55 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00363
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB61024
Metagene LinkHMDB61024
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available