EcoDrugPlus


Synonyms	40045 Dilatan Trimetazidine Vastarel Vastarel mr
Status
Molecule Category	Free-form
ATC	C01EB15
UNII	N9A0A0R9S8
EPA CompTox	DTXSID2048531

Synonyms

40045

Dilatan

Trimetazidine

Vastarel

Vastarel mr

Status

Molecule Category

Free-form

ATC

C01EB15

UNII

N9A0A0R9S8

EPA CompTox

DTXSID2048531


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	UHWVSEOVJBQKBE-UHFFFAOYSA-N
Smiles	COc1ccc(CN2CCNCC2)c(OC)c1OC
InChI	InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3

InChI Key

UHWVSEOVJBQKBE-UHFFFAOYSA-N

Smiles

COc1ccc(CN2CCNCC2)c(OC)c1OC

InChI

InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3

Property Name	Value
Molecular Formula	C14H22N2O3
Molecular Weight	266.34
AlogP	1.12
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	42.96
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H22N2O3

Molecular Weight

266.34

AlogP

1.12

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

42.96

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

19.0

Resources	Reference
ChEBI	94789
ChEMBL	CHEMBL203266
DrugBank	DB09069
DrugCentral	2750
FDA SRS	N9A0A0R9S8
PubChem	21109
SureChEMBL	SCHEMBL230374
ZINC	ZINC000019358638

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

ZINC


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

TRIMETAZIDINE

Structure

Physicochemical Descriptors

Cross References