EcoDrugPlus


Synonyms	Itopride NSC-759643
Status
Molecule Category	Free-form
ATC	A03FA07
UNII	81BMQ80QRL
EPA CompTox	DTXSID7048320

Datasets:

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Human Metabolites

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SubStructure

Threshold (%) >= 70


InChI Key	QQQIECGTIMUVDS-UHFFFAOYSA-N
Smiles	COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
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)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H26N2O4
Molecular Weight	358.44
AlogP	2.57
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	60.03
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	26.0

Mechanism of Action	Action	Reference
Acetylcholinesterase inhibitor	INHIBITOR	HMA PubMed PubMed

Target Conservation


Protein: Dopamine D2 receptor Description: D(2) dopamine receptor Organism : Homo sapiens P14416 ENSG00000149295












Protein: Acetylcholinesterase Description: Acetylcholinesterase Organism : Homo sapiens P22303 ENSG00000087085

Cross References

Resources	Reference
ChEBI	94809
ChEMBL	CHEMBL2107457
DrugBank	DB04924
DrugCentral	1512
FDA SRS	81BMQ80QRL
PubChem	3792
SureChEMBL	SCHEMBL311309
ZINC	ZINC000000537874

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ITOPRIDE

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References