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Elbasvir

CAT: 0931-T4544-08Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T4544-08Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1370468-36-2
Target
HCV Protease
Related Pathways
Microbiology/Virology, Proteases/Proteasome
Purity
0.9985
Bioactivity
Elbasvir (MK-8742) is an inhibitor of nonstructural protein 5A (NS5A) of hepatitis C virus (HCV) being developed as a component of treatment regimens for chronic HCV infection.
Smiles
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc2-c3cc4cc(ccc4n3[C@@H](Oc2c1)c1ccccc1)-c1cnc([nH]1)C1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Molecular Formula
C49H55N9O7
Molecular Weight
882.02
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Elbasvir

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.

CAS Number1370468-36-2
PubChem CID71661251
IUPAC Namemethyl 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
Molecular FormulaC49H55N9O7
Molecular Weight882.0
XLogP6.7
Topological Polar Surface Area189
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count65
Formal Charge0
Complexity1680
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC
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
InChIKey
BVAZQCUMNICBAQ-PZHYSIFUSA-N
Chemical Structure
2D Structure
2D structure of Elbasvir
CAS: 1370468-36-2
CID: 71661251
Formula: C49H55N9O7
MW: 882.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight882.0
XLogP36.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass881.42244513
Monoisotopic Mass881.42244513
Topological Polar Surface Area189 Ų
Heavy Atom Count65
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
10-025Elbasvir
AR-E09514-01Elbasvir-d6
HY-15789R-01Elbasvir (Standard)
MBS3841832-01Elbasvir (MK-8742)
MBS3840125-01MK 8742 (elbasvir)
CS-O-44798Elbasvir-13C2 d6

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