ABT-072

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Synonyms
Status
Molecule Category Free-form
UNII PSQ4R5K1QI

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

Pharmacology

Mechanism of Action Action Reference
Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus (isolate Con1)
0.3-2.4 - - - -
Hepatitis C virus (isolate H77)
1.1-19 - - - -

Related Entries

Cross References

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