BESIGLIPTIN TOSYLATE


Synonyms	Besigliptin tosylate SHR117887 Shr-117887 Shr117887
Status
Molecule Category	Mixture
UNII	2K789YO4JJ


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

Structure


InChI Key	WWRKIQZKFGMESZ-SFUJAXRZSA-N
Smiles	CN(C)C(=O)N1C[C@@H]2C[C@@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1
InChI	InChI=1S/C18H28FN5O2/c1-18(21-8-16(25)24-11-14(19)4-15(24)7-20)5-12-9-23(10-13(12)6-18)17(26)22(2)3/h12-15,21H,4-6,8-11H2,1-3H3/t12-,13+,14-,15-,18+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H36FN5O5S
Molecular Weight	537.66
AlogP	0.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	79.68
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	26.0

Cross References

Resources	Reference
ChEMBL	CHEMBL4300558
FDA SRS	2K789YO4JJ
PubChem	91667592
SureChEMBL	SCHEMBL13000713
ChEMBL	CHEMBL4297430
FDA SRS	06SMN21EQE
PubChem	91667592

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).