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
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
QQQIECGTIMUVDS-UHFFFAOYSA-N
InChIKey
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)
Cross-matching ID
PubChem CID
3792
ChEBI ID
CHEBI:94809
CAS Number
122898-67-3
DrugBank ID
DB04924
INTEDE ID
DR0893
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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Acetylcholinesterase (ACHE) OT2H8HG6 ACES_HUMAN Gene/Protein Processing [2]
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.
2 Effect of reversible ligands on oxime-induced reactivation of sarin- and cyclosarin-inhibited human acetylcholinesterase. Toxicol Lett. 2015 Feb 3;232(3):557-65.