BILB-1941

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Synonyms
Status
Molecule Category Free-form
UNII 3WV68DY85W

Structure

InChI Key JBSNALXXNTWUEC-SFQUDFHCSA-N
Smiles Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChI
InChI=1S/C34H34N4O4/c1-38-28-21-24(13-16-26(28)30(23-7-2-3-8-23)31(38)27-9-4-5-20-35-27)32(41)37-34(18-6-19-34)33(42)36-25-14-10-22(11-15-25)12-17-29(39)40/h4-5,9-17,20-21,23H,2-3,6-8,18-19H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b17-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N4O4
Molecular Weight 562.67
AlogP 6.29
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 113.32
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
84 60 - - -
Hepatitis C virus (isolate Con1)
84 - - - -
Hepatitis C virus subtype 1a
153-153 - - - -
Hepatitis C virus subtype 1b
84-84 60-67 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2181776
FDA SRS 3WV68DY85W
PubChem 56949326
ZINC ZINC000095577431
CONTENTS