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Simeprevir

CAT: 1568-C10634-01Size: 5 mgDry Ice: YesHazardous: No
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CAT#:1568-C10634-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
923604-59-5
Synonyms
TMC435, TMC-435350
SKU
C10634-5mg
Target
HCV Protease
Applications
Proteases
Smiles
CC1=C (C=CC2=C1N=C (C=C2OC3CC4C (C3) C (=O) N (CCCCC=CC5CC5 (NC4=O) C (=O) NS (=O) (=O) C6CC6) C) C7=NC (=CS7) C (C) C) OC
Molecular Formula
C38H47N5O7S2
Additionnal Information
Simeprevir is a competitive, reversible, macrocyclic, noncovalent hepatitis C virus (HCV) NS3/4A protease inhibitor that acts directly against the hepatitis C virus. It has a medium inhibitory concentration (IC50) <13 nM for all HCV NS3/4A enzymes (genotypes 1a, 1b, 2, 4, 5, and 6), but has an IC50 value of 37 nM for genotype 3.
Storage Conditions
2 years -80 in solvent

Chemical Information

Simeprevir

Simeprevir is a lactam and an azamacrocycle.

CAS Number923604-59-5
PubChem CID24873435
IUPAC Name(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
Molecular FormulaC38H47N5O7S2
Molecular Weight749.9
XLogP4.8
Topological Polar Surface Area194
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count52
Formal Charge0
Complexity1490
SMILES
CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC
InChI
InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
InChIKey
JTZZSQYMACOLNN-VDWJNHBNSA-N
Chemical Structure
2D Structure
2D structure of Simeprevir
CAS: 923604-59-5
CID: 24873435
Formula: C38H47N5O7S2
MW: 749.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight749.9
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass749.29169120
Monoisotopic Mass749.29169120
Topological Polar Surface Area194 Ų
Heavy Atom Count52
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A3820-50Simeprevir

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