ABT-072

/static/temp/default.svg

Search structure


Synonyms	Abt-072
Status
Molecule Category	UNKNOWN
UNII	PSQ4R5K1QI


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

Structure


InChI Key	XMZSTQYSBYEENY-RMKNXTFCSA-N
Smiles	COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChI	InChI=1S/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)/b9-6+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H27N3O5S
Molecular Weight	469.56
AlogP	3.37
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	110.26
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	33.0

Bioactivity

Mechanism of Action	Action	Reference
Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor	INHIBITOR	PubMed

Assay Description	Organism	Bioactivity	Reference
Antiviral activity against HCV genotype 1b Con1 infected in human HuH7 cells harboring HCV subgenomic bicistronic replicon after 3 days by luciferase reporter gene assay	Hepatitis C virus (isolate Con1)	0.3 nM
Antiviral activity against HCV genotype 1b Con1 infected in human HuH7 cells harboring HCV subgenomic bicistronic replicon after 3 days in presence of 40% human plasma by luciferase reporter gene assay	Hepatitis C virus (isolate Con1)	2.4 nM
Antiviral activity against HCV genotype 1a H77 infected in human HuH7 cells harboring HCV subgenomic bicistronic replicon after 3 days by luciferase reporter gene assay	Hepatitis C virus (isolate H77)	1.1 nM
Antiviral activity against HCV genotype 1a H77 infected in human HuH7 cells harboring HCV subgenomic bicistronic replicon after 3 days in presence of 40% human plasma by luciferase reporter gene assay	Hepatitis C virus (isolate H77)	19.0 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL4076467
DrugBank	DB15156
FDA SRS	PSQ4R5K1QI
PubChem	57775240
SureChEMBL	SCHEMBL479128
ZINC	ZINC000113918524

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).