DASABUVIR

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Synonyms	ABT-333 Dasabuvir Dasabuvir sodium monohydrate Exviera
Status
Molecule Category	UNKNOWN
ATC	J05AP09
UNII	DE54EQW8T1


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

Structure


InChI Key	NBRBXGKOEOGLOI-UHFFFAOYSA-N
Smiles	COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChI	InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H27N3O5S
Molecular Weight	493.59
AlogP	4.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	110.26
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	35.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of HCV J4 genotype 1b recombinant His-tagged NS5B truncated at 21 C-terminal expressed in Escherichia coli C41 (DE3) assessed as synthesis of double stranded DNA at 20 uM	Hepatitis C virus isolate HC-J4	95.7 %
Inhibition of HCV J4 genotype 1b recombinant His-tagged NS5B truncated at 21 C-terminal expressed in Escherichia coli C41 (DE3) assessed as synthesis of double stranded DNA	Hepatitis C virus isolate HC-J4	600.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	-10.02 %
Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase	Hepatitis C virus subtype 1b	1.8 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	17.1 %
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	0.55 %		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	0.55 %
Inhibition of HCV NS3/4a protease	Hepatitis C virus	99.5 %

Related Entries

Cross References

Resources	Reference
ChEBI	85182
ChEMBL	CHEMBL3137312
DrugBank	DB09183
DrugCentral	4914
FDA SRS	DE54EQW8T1
Guide to Pharmacology	11270
PharmGKB	PA166163411
PubChem	56640146
SureChEMBL	SCHEMBL351053
ZINC	ZINC000095616937

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).