Compound: Elbasvir
SMILES: O=C(OC)N[C@H](C(=O)N1[C@H](c2nc(-c3cc4O[C@H](n5c6ccc(cc6cc5-c4cc3)-c7nc([C@H]8N(C(=O)[C@@H](NC(=O)OC)C(C)C)CCC8)[nH]c7)c9ccccc9)c[nH]2)CCC1)C(C)C
InChIKey: BVAZQCUMNICBAQ-PZHYSIFUSA-N
Synonyms: Elbasvir, 1370468-36-2, MK-8742, MK 8742, 632L571YDK, MK8742, CHEBI:132967, methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate, elbasvirum, methyl N-((2S)-1-((2S)-2-(5-((6S)-3-(2-((2S)-1-((2S)-2-(methoxycarbonylamino)-3-methylbutanoyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-6-phenyl-6H-indolo(1,2-c)(1,3)benzoxazin-10-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate, RefChem:136463, DTXCID9082534, J05AP10, 2-(pyrrolidin-2-yl)-5-(2-(4-(5-(pyrrolidin-2-yl)-1H-imidazol-2-yl)phenyl)benzofuran-5-yl)-1H-imidazole, DTXSID10160043, Dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-((S)-6-phenyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole-3,10-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate, Methyl ((1S)-1-(((2S)-2-(4-((6S)-10-(2-((2S)-1-((2S)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)pyrrolidin-2-yl)-1H-imidazol-4-yl)-6-phenyl-6H-indolo(1,2-c)(1,3)benzoxazin-3-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)carbonyl)-2-methylpropyl)carbamate, C49H55N9O7, Elbasvir [USAN], Elbasvir [USAN:INN], UNII-632L571YDK, Carbamic acid, N,N'-(((6S)-6-phenyl-6H-indolo(1,2-c)(1,3)benzoxazine-3,10-diyl)bis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester, Carbamic acid, N,N'-[[(6S)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diyl]bis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester, Elbasvir (Standard), MFCD28124343, MK8742; Elbasvir, ELBASVIR [INN], ELBASVIR [JAN], ELBASVIR [MI], ELBASVIR [WHO-DD], Elbasvir(MK-8742)?, ELBASVIR [ORANGE BOOK], CHEMBL3039514, SCHEMBL17429773, SCHEMBL29359138, SCHEMBL30428124, EX-A2889, BDBM50531952, EBC-27500, HY-15789R, s5652, AKOS030526458, CCG-270552, CS-5332, DB11574, NCGC00510317-02, DA-63148, FD139291, HY-15789, NS00073466, EN300-27736678, BRD-K09735259-001-01-3, Q19904043, Dimethyl N,N'-(((6S)-6-phenylindolo(1,2-c)(1,3)benzoxazine-3,10-diyl)bis(1H-imidazole-5,2-diyl-(2S)-pyrrolidine-2,1-diyl((2S)-3-methyl-1-oxobutane-1,2-diyl)))dicarbamate, Dimethyl N,N'-([(6S)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diyl]bis{1H-imidazole-5,2-diyl-(2S)-pyrrolidine-2,1-diyl[(2S)-1-oxo-3-met  hylbutane-1,2-diyl]})biscarbamate, Dimethyl((2S,2'S)-((2S,2'S)-2,2'-(5,5'-((S)-6-phenyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole-3,10-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate, METHYL ((S)-1-((S)-2-(4-((S)-10-(2-((S)-1-((METHOXYCARBONYL)-L-VALYL)PYRROLIDIN-2-YL)-1H-IMIDAZOL-5-YL)-6-PHENYL-6H-BENZO[5,6][1,3]OXAZINO[3,4-A]INDOL-3-YL)-1H-IMIDAZOL-2-YL)PYRROLIDIN-1-YL)-3-METHYL-1-OXOBUTAN-2-YL)CARBAMATE, methyl {(2S)-1-[(2S)-2-{4-[(6S)-3-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate, methyl N-[(1S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate, methyl N-[(2S)-1-[(2S)-2-{5-[(9S)-14-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-5-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Theoretical properties:
molecular_formula: C49H55N9O7
molecular_weight: 882.0 g/mol
exact_mass: 881.42244513 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 13
heavy_atom_count: 65
topological_polar_surface_area: 189 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Elbasvir is a complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C virus nonstructural protein 5A inhibitor. It is a carbamate ester, a member of imidazoles, a ring assembly, an organic heterotetracyclic compound, a N-acylpyrrolidine and a L-valine derivative.
chebi: A complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults.
chembl: ELBASVIR is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Elbasvir/grazoprevir, sold under the brand name Zepatier, is a fixed-dose combination for the treatment of hepatitis C, containing elbasvir (an inhibitor of hepatitis C virus's NS5A protein) and grazoprevir (an NS3/4A inhibitor). It is used to treat chronic hepatitis C virus (HCV) genotypes 1 or 4 infection in both treatment-naïve and treatment-experienced patients.
Both elbasvir and grazoprevir were developed by Merck & Co. The US Food and Drug Administration (FDA) approved the drug in January 2016.