Grazoprevir

CAT: 1410-M17251-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1410-M17251-03Size:10 mg

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Description

MK-5172 is a selective inhibitor of Hepatitis C virus NS3/4a protease with broad activity across genotypes and resistant variants, with Ki of 0.01 nM (gt1a), 0.08 nM (gt2a), 0.90 nM (gt3a), 0.01 nM (gt1b), 0.15 nM (gt2b), respectively.

CAS Number

1350514-68-9

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

766.9

Molecular Formula

C38H50N6O9S

Notes

Research use only, not for human use.

Receptor

NS3/4a protease

Chemical Information

Grazoprevir

Grazoprevir is an azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (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 protease inhibitor. It is a carbamate ester, a lactam, an aromatic ether, a quinoxaline derivative, a member of cyclopropanes, an azamacrocycle and a N-sulfonylcarboxamide.

CAS Number	1350514-68-9
PubChem CID	44603531
IUPAC Name	(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
Molecular Formula	C38H50N6O9S
Molecular Weight	766.9
XLogP	4.7
Topological Polar Surface Area	204
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Heavy Atom Count	54
Formal Charge	0
Complexity	1580

SMILES

CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCC[C@@H]7C[C@H]7OC(=O)N1

InChI

InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1

InChIKey

OBMNJSNZOWALQB-NCQNOWPTSA-N

Chemical Structure

2D Structure

CAS: 1350514-68-9

CID: 44603531

Formula: C38H50N6O9S

MW: 766.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	766.9
XLogP3	4.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	766.33599837
Monoisotopic Mass	766.33599837
Topological Polar Surface Area	204 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1580
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
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
T4547-01	Grazoprevir
C8713-25	Grazoprevir hydrate

Grazoprevir

Chemical Information

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