ELBASVIR

Search structure
Synonyms:
Status: Approved (2016)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J05AP10
UNII: 632L571YDK

Structure
InChI Key BVAZQCUMNICBAQ-PZHYSIFUSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Nonstructural protein 5A inhibitor FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
0-2 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 4 D019698 ClinicalTrials
Hepatitis C 3 D006526 ClinicalTrials
Hepatitis, Viral, Human 1 D006525 ClinicalTrials

Related Entries

Scaffolds

Mixture

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
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