VONOPRAZAN


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


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

Structure


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

Physicochemical Descriptors

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

Related Entries

Cross References

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

CONTENTS


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).