BETAXOLOL

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Synonyms	ALO-140102 FREE BASE Betaxolol Betoptic Betoptic susp Kerledex Kerlone SL-7521210 FREE BASE
Status
Molecule Category	Free-form
ATC	C07AB05 S01ED02
UNII	O0ZR1R6RZ2
EPA CompTox	DTXSID2022674


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

Structure


InChI Key	NWIUTZDMDHAVTP-UHFFFAOYSA-N
Smiles	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
InChI	InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H29NO3
Molecular Weight	307.43
AlogP	2.39
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	50.72
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity	Reference
In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria	Cavia porcellus	1.738 nM
Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria	None	125.89 nM
Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-2 adrenergic receptor in calf lung membranes.	None	657.0 nM
In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha	Cavia porcellus	104.71 nM
In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea	Cavia porcellus	104.71 nM
Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-1 adrenergic receptor in dog heart	Canis lupus familiaris	37.1 nM
Compound was tested for the biological activity at the Beta-1 adrenergic receptor	Cavia porcellus	39.81 nM
In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations	Cavia porcellus	1.738 nM
Antagonist activity against beta-1 adrenergic receptor (unknown origin)	Homo sapiens	1.585 nM
Antagonist activity at rat beta1 adrenoceptor	Rattus norvegicus	2.951 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	18.67 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.03 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.03 %

Related Entries

Cross References

Resources	Reference
ChEBI	3082
ChEMBL	CHEMBL423
DrugBank	DB00195
DrugCentral	356
FDA SRS	O0ZR1R6RZ2
Human Metabolome Database	HMDB0014341
Guide to Pharmacology	549
KEGG	C06849
PharmGKB	PA448611
PubChem	2369
SureChEMBL	SCHEMBL23530

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).