Telaprevir

CAT: 0013-GTR19162273-08Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19162273-08Size:100 mg

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Description

A potent, selective, covalent, orally bioavailable inhibitor of HCV NS3/4A protease with Ki of 7 nM; demonstrates excellent antiviral activity both in genotype 1b HCV replicon cells (IC50=354 nM) and in human fetal hepatocytes (IC50=280 nM) ; shows excellent viral inhibition in vivo with favorable pharmacokinetic profile.HCV Infection Approved.

CAS Number

402957-28-2

Product Name Alternative

VX-950 | VX950 | VX 950

Field of Research

Pharmacology & Drug Discovery

Purity

>98% (HPLC)

Solubility

10 mM in DMSO

Smiles

O=C ([C@@H]1[C@] (CCC2) ([H]) [C@]2 ([H]) CN1C ([C@@H] (NC ([C@H] (C3CCCCC3) NC (C4=NC=CN=C4) =O) =O) C (C) (C) C) =O) N[C@@H] (CCC) C (C (NC5CC5) =O) =O

Molecular Formula

C36H53N7O6

Molecular Weight

679.8493

Storage Conditions

Storage temperature: -20°C. Stability: ≥ 2 years

Notes

For research use only.

Other Product Names

Cyclopenta[c]pyrrole-1-carboxamide, (2S) -2-cyclohexyl-N- (2-pyrazinylcarbonyl) glycyl-3-methyl-L-valyl-N-[ (1S) -1-[2- (cyclopropylamino) -2-oxoacetyl]butyl]octahydro-, (1S,3aR,6aS) -

Chemical Information

Telaprevir

Telaprevir is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as an antiviral drug, a peptidomimetic and a hepatitis C protease inhibitor. It is an oligopeptide, a cyclopentapyrrole, a member of pyrazines and a member of cyclopropanes.

CAS Number	402957-28-2
PubChem CID	3010818
IUPAC Name	(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Molecular Formula	C36H53N7O6
Molecular Weight	679.8
XLogP	4.2
Topological Polar Surface Area	180
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Heavy Atom Count	49
Formal Charge	0
Complexity	1240

SMILES

CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5

InChI

InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1

InChIKey

BBAWEDCPNXPBQM-GDEBMMAJSA-N

Chemical Structure

2D Structure

CAS: 402957-28-2

CID: 3010818

Formula: C36H53N7O6

MW: 679.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	679.8
XLogP3	4.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Exact Mass	679.40573244
Monoisotopic Mass	679.40573244
Topological Polar Surface Area	180 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1240
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
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
B1235-25	Telaprevir

Telaprevir

Chemical Information

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