BISOPROLOL FUMARATE


Trade Names	BISOPROLOL FUMARATE ZEBETA
Synonyms	Bipranix Bisoprolol fumarate Bisoprolol hemifumarate CL 297,939 CL-297939 Cardicor Concor Congescor Detensiel EMD-33-512 EMD-33512 Emconcor Emcor Emcor ls Euradal Isoten Isoten mitis Monocor Soloc Soprol Speridol Vivacor Zebeta
Status
Molecule Category	Mixture
UNII	UR59KN573L
EPA CompTox	DTXSID1045794


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

Structure


InChI Key	VMDFASMUILANOL-WXXKFALUSA-N
Smiles	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O
InChI	InChI=1S/2C18H31NO4.C4H4O4/c21-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h25-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C40H66N2O12
Molecular Weight	766.97
AlogP	2.37
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	59.95
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	23.0

Bioactivity

Mechanism of Action	Action	Reference
Beta-1 adrenergic receptor antagonist	ANTAGONIST	DailyMed


Protein: Beta-1 adrenergic receptor Description: Beta-1 adrenergic receptor Organism : Homo sapiens P08588 ENSG00000043591

Assay Description	Organism	Bioactivity
Antibacterial activity against Staphylococcus aureus MRSA ATCC 43300 (CO-ADD:GP_020); MIC in CAMBH media, using NBS plates, by OD(600)	Staphylococcus aureus subsp. aureus	7.74 %
Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by OD(600)	Escherichia coli	1.99 %
Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600)	Klebsiella pneumoniae	12.19 %
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600)	Pseudomonas aeruginosa	35.11 %
Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by OD600	Acinetobacter baumannii	30.23 %
Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630	Candida albicans	0.23 %
Antifungal activity against Cryptococcus neoformans H99 ATCC 208821 (CO-ADD:FG_002); MIC in YNB media using NBS plates, by Resazurin OD(600-570)	Cryptococcus neoformans	-4.67 %

Cross References

Resources	Reference
ChEBI	3128
ChEMBL	CHEMBL1472989
FDA SRS	UR59KN573L
PubChem	5281064
SureChEMBL	SCHEMBL41418

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).