ELBASVIR

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Synonyms
Status
Molecule Category Free-form
ATC J05AP10
UNII 632L571YDK
EPA CompTox DTXSID10160043

Structure

InChI Key BVAZQCUMNICBAQ-PZHYSIFUSA-N
Smiles COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C
InChI
InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H55N9O7
Molecular Weight 882.03
AlogP 8.12
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 188.8
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 65.0

Pharmacology

Mechanism of Action Action Reference
Nonstructural protein 5A inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
0.003-2 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus (isolate Con1)
0.003 - - - -
Hepatitis C virus (isolate H77)
0.004-2 - - - -
Hepatitis C virus subtype 1a
0.004-2 - - - -
Hepatitis C virus subtype 1b
0.003-0.003 - - - -
Hepatitis C virus subtype 2a
0.003-0.003 - - - -
Hepatitis C virus subtype 2b
3 - - - -
Hepatitis C virus subtype 3a
0.02-0.02 - - - -
Hepatitis C virus subtype 4a
0.003 - - - -

Related Entries

Cross References

Resources Reference
CAS NUMBER 1370468-36-2
ChEBI 132967
ChEMBL CHEMBL3039514
DrugBank DB11574
DrugCentral 5080
FDA SRS 632L571YDK
PharmGKB PA166163436
PubChem 71661251
SureChEMBL SCHEMBL17429773
ZINC ZINC000150588351
CONTENTS