BALOXAVIR MARBOXIL


Trade Names	XOFLUZA
Synonyms	Baloxavir marboxil S-033188 Xofluza
Status
Molecule Category	Free-form
ATC	J05AX25
UNII	505CXM6OHG


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

Structure


InChI Key	RZVPBGBYGMDSBG-GGAORHGYSA-N
Smiles	COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChI	InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C27H23F2N3O7S
Molecular Weight	571.56
AlogP	3.39
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	99.54
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	40.0

Bioactivity

Mechanism of Action	Action	Reference
Polymerase acidic protein inhibitor	INHIBITOR	FDA PubMed

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL4297503
DrugBank	DB13997
DrugCentral	5301
FDA SRS	505CXM6OHG
PubChem	124081896
SureChEMBL	SCHEMBL20108731

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).