dasabuvir   Click here for help

GtoPdb Ligand ID: 11270

Synonyms: ABT-333 | ABT333 | Exviera®
Approved drug
dasabuvir is an approved drug (EMA (2019))
Compound class: Synthetic organic
Comment: Dasabuvir is a non-nucleoside inhibitor of the hepatitis C virus (HCV) RNA-dependent RNA polymerase NS5B [1]. It blocks viral RNA replication.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 118.12
Molecular weight 493.17
XLogP 5.82
No. Lipinski's rules broken 1
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Canonical SMILES COc1c(cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O)c1ccc2c(c1)ccc(c2)NS(=O)(=O)C
Isomeric SMILES COc1c(cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O)c1ccc2c(c1)ccc(c2)NS(=O)(=O)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)
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Molecular structure representations generated using Open Babel