SOTALOL

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Search structure


Synonyms	Betapace C07AA07 Darob mite Dl-sotalol MJ-1999 Sorine Sotalol
Status
Molecule Category	Free-form
ATC	C07AA07
UNII	A6D97U294I
EPA CompTox	DTXSID0023589


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

Structure


InChI Key	ZBMZVLHSJCTVON-UHFFFAOYSA-N
Smiles	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
InChI	InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H20N2O3S
Molecular Weight	272.37
AlogP	1.09
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	78.43
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity	Reference
Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)	None	580.0 nM
Percentage inhibition of depressor response in cat was determined	Felis catus	85.0 %
Percentage inhibition of specific binding of [3H]dofetilide (UK-68,798) from cardiac myocytes with blockade of delayed rectifier K+ channel	Cavia porcellus	8.0 %
Inhibition of binding of Batrachotoxinin [3H]BTX-B to high-affinity sites on voltage-dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex at 100 uM	Cavia porcellus	4.6 %
Percentage inhibition of specific binding of [3H]batrachotoxin [3H]BTX) in sodium channel from cardiac myocytes at 10 uM	Rattus norvegicus	0.0 %
Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells at 100 uM by confocal microscopy	Homo sapiens	31.8 %
Cardiotoxicity in iv dosed Dunkin-Hartley guinea pig assessed as drug level required to evoke 50 ms QTc prolongation administered as 3 fold cumulative doses measured every 10 seconds at end of every 20 mins follow up period of individual dose by ECG	Cavia porcellus	6.2 umol/Kg
DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol)	None	833.5 nM
DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)	None	433.9 nM		DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)	None	298.3 nM
Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake at 20 uM by scintillation counting	Homo sapiens	46.4 %
Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake at 20 uM incubated for 5 mins by scintillation counting	Homo sapiens	6.6 %
Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake at 20 uM incubated for 5 mins by scintillation counting	Homo sapiens	19.0 %
Antagonist activity at guinea pig atrial beta adrenergic receptor assessed as isometric contractions by force displacement transducer	Cavia porcellus	158.49 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	12.58 %
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	-0.01 %		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	-0.01 %
Antiproliferative activity against human SK-MEL-5 cells assessed as cell growth inhibition at 100 uM incubated for 48 hrs by MTT assay relative to control	Homo sapiens	2.1 %
Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth inhibition at 100 uM measured after 48 hrs by MTT assay relative to control	Homo sapiens	7.4 %
Antiproliferative activity against human A375 cells assessed as cell growth inhibition at 100 uM measured after 48 hrs by MTT assay relative to control	Homo sapiens	15.2 %

Environmental Exposure

Environmental Exposure Map

Countries
Croatia
Czech Republic
Germany
Hungary
Romania
Serbia
Slovakia
Slovenia

Cross References

Resources	Reference
ChEBI	63622
ChEMBL	CHEMBL471
DrugBank	DB00489
DrugCentral	2464
FDA SRS	A6D97U294I
Human Metabolome Database	HMDB0014632
Guide to Pharmacology	7297
KEGG	C07309
PharmGKB	PA451457
PubChem	5253
SureChEMBL	SCHEMBL16407

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).