Elbasvir

CAT: 0931-T4544-04Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No

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CAT#:0931-T4544-04Size:1 mL - 10 mM (in DMSO)

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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 Number	1370468-36-2
PubChem CID	71661251
IUPAC Name	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
Molecular Formula	C49H55N9O7
Molecular Weight	882.0
XLogP	6.7
Topological Polar Surface Area	189
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	13
Heavy Atom Count	65
Formal Charge	0
Complexity	1680

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

CAS: 1370468-36-2

CID: 71661251

Formula: C49H55N9O7

MW: 882.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	882.0
XLogP3	6.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	13
Exact Mass	881.42244513
Monoisotopic Mass	881.42244513
Topological Polar Surface Area	189 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1680
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

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

Elbasvir

Chemical Information

Alternative Products

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