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Boceprevir

CAT: 0013-GTR19162283-06Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19162283-06Size:25 mg
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Description
A potent, selective, orally bioavailable HCV NS3 protease with Ki of 14 nM, EC90 of 350 nM in cell replicon assays; displays >2000-fold selectivity over human neutrophil elastase (HNE) .HCV Infection Approved (In Vitro) :In the HCV NS3 protease continuous assay, Boceprevir (SCH 503034) has a potency of 14 nM (Ki) average over a large number of runs. In the 72-h bicistronic subgenomic cell-based replicon assay in HuH-7 cells, the EC50 and EC90 values are determined to be 0.20 μM and 0.35 μM, respectively. Boceprevir is also found to be a very weak inhibitor of HNE (Ki=26 μM) representing a selectivity of 2200. (In Vivo) :Boceprevir, an HCV Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. The pharmacokinetic profile of Boceprevir is evaluated in several animal species. Following oral administration, Boceprevir is moderately absorbed in rats (10 mg/kg), dogs (3 mg/kg), and monkeys (3 mg/kg) . Absorption is relatively rapid in dogs but slower in mice (10 mg/kg), rats, and monkeys, as evidenced by mean absorption times (MAT) ranging from 0.5 to 1.4 h. The AUC is good in dogs and rats, moderate in mouse, and low in monkeys. The absolute oral bioavailability is modest in mouse, rats, and dogs (26-34%) but low in monkeys (4%) . Boceprevir (100 mg/kg, orally) inhibit HCV NS3/4A protease activity in triple-transgenic mice.
CAS Number
394730-60-0
Product Name Alternative
EBP 520 | SCH 503034 | EBP-520 | EBP520 | SCH-503034 | SCH503034
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO: ≥ 10 mg/mL
Smiles
O=C ([C@@H]1[C@@]2 ([H]) C (C) (C) [C@@]2 ([H]) CN1C ([C@@H] (NC (NC (C) (C) C) =O) C (C) (C) C) =O) NC (C (C (N) =O) =O) CC3CCC3
Molecular Formula
C27H45N5O5
Molecular Weight
519.6767
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[3-amino-1- (cyclobutylmethyl) -2,3-dioxopropyl]-3-[ (2S) -2-[[[ (1,1-dimethylethyl) amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-, (1R,2S,5S) -

Chemical Information

Boceprevir

Boceprevir is a synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide 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 a member of ureas and a tripeptide.

CAS Number394730-60-0
PubChem CID10324367
IUPAC Name(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Molecular FormulaC27H45N5O5
Molecular Weight519.7
XLogP3.1
Topological Polar Surface Area151
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity959
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C
InChI
InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
InChIKey
LHHCSNFAOIFYRV-DOVBMPENSA-N
Chemical Structure
2D Structure
2D structure of Boceprevir
CAS: 394730-60-0
CID: 10324367
Formula: C27H45N5O5
MW: 519.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.7
XLogP33.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass519.34206955
Monoisotopic Mass519.34206955
Topological Polar Surface Area151 Ų
Heavy Atom Count37
Formal Charge0
Complexity959
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS132078-01Boceprevir

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