Details of the Drug

General Information of Drug (ID: DM7MLTR)

Drug Name
Itopride
Synonyms
Itopride; Itopride (INN); Itopride [INN]; QQQIECGTIMUVDS-UHFFFAOYSA-N; SCHEMBL311309; SR-01000763470; 122898-67-3; 81BMQ80QRL; AC1L1GQ2; AC1Q5DLT; DTXSID7048320; N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzamide; N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide; N-[4-[2-(Dimethylamino)ethoxy]benzyl]-3,4-dimethoxybenzamide; N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide; NCGC00167529-01; UNII-81BMQ80QRL; n-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4-dimethoxybenzamide
Affected Organisms
Humans and other mammals
ATC Code
A03FA07: Itopride
A03FA: Propulsives
A03F: PROPULSIVES
A03: DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A: ALIMENTARY TRACT AND METABOLISM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 358.4
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H26N2O4
IUPAC Name
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide
Canonical SMILES
CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)
InChIKey
QQQIECGTIMUVDS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3792
ChEBI ID
CHEMBL94809
CAS Number
122898-67-3
UNII
81BMQ80QRL
DrugBank ID
DB04924
INTEDE ID
DR0893
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Dimethylaniline oxidase 3 (FMO3)
Main DME 		DEP76YL FMO3_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Development of a physiologically based pharmacokinetic model to predict the effects of flavin-containing monooxygenase 3 (FMO3) polymorphisms on itopride exposure. Biopharm Drug Dispos. 2017 Sep;38(6):389-393.