SIMEPREVIR

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Synonyms
Status
Molecule Category Free-form
ATC J05AP05
UNII 9WS5RD66HZ

Structure

InChI Key JTZZSQYMACOLNN-VDWJNHBNSA-N
Smiles COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChI
InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H47N5O7S2
Molecular Weight 749.96
AlogP 5.25
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 156.89
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 52.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 800 - - -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family Serine protease S29 regulatory subfamily
- - - 0.36 -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- - - 0.36 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
1.4-930 - - 0.36-0.4 -
Hepatitis C virus (isolate Con1)
25 - - - -
Hepatitis C virus (isolate H77)
28 - - - -
Hepatitis C virus subtype 1a
2-28.4 10-10 - 0.36-0.5 -
Hepatitis C virus subtype 1b
0.3-626 - - 0.4-1.4 -
Hepatitis C virus subtype 2a
- 13 - - -
Hepatitis C virus subtype 3a
- 13 - - -
Hepatitis C virus subtype 4a
- 13 - - -
Hepatitis C virus subtype 5a
- 13 - - -
Hepatitis C virus subtype 6a
- 37 - - -
Homo sapiens
- 800 - - -

Cross References

Resources Reference
ChEBI 134743
ChEMBL CHEMBL501849
DrugBank DB06290
DrugCentral 4812
FDA SRS 9WS5RD66HZ
Guide to Pharmacology 7367
PDB 30B
PubChem 24873435
SureChEMBL SCHEMBL826061
ZINC ZINC000085540268
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