EcoDrugPlus


Synonyms	TAK-438 Takecab Vocinti Vonoprazan
Status
Molecule Category	Free-form
ATC	A02BC08
UNII	1R5L3J156G
EPA CompTox	DTXSID20236869


InChI Key	BFDBKMOZYNOTPK-UHFFFAOYSA-N
Smiles	CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
InChI	InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3

Property Name	Value
Molecular Formula	C17H16FN3O2S
Molecular Weight	345.4
AlogP	2.65
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	63.99
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	24.0

Resources	Reference
ChEBI	136048
ChEMBL	CHEMBL2079130
DrugBank	DB11739
DrugCentral	4993
FDA SRS	1R5L3J156G
PDB	HKT
PubChem	15981397
SureChEMBL	SCHEMBL194487
ZINC	ZINC000034842823

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

VONOPRAZAN

Structure

Physicochemical Descriptors

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