Simeprevir

CAT: 0013-GTR19170433-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19170433-02Size:5 mg

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Description

Simeprevir (TMC435) is a small molecule NS3/4A protease inhibitor with potent anti-HCV activity, demonstrating an EC50 of 8 nM in replication assays. It has been widely used in both in vitro and in vivo research to study hepatitis C virus inhibition and combination antiviral therapies.

CAS Number

923604-59-5

Product Name Alternative

DNA/RNA Synthesis, Huh7-Luc, Hepatitis C virus, HCV NS3/4A protease, HCV, HCVProtease, HCV Protease, Inhibitor, immune responses, inhibit, Olysio, Virus replication, RNA-dependent RNA polymerase, Remdesivir, SARSCoV, SARS-CoV, SARS coronavirus, Simeprevir, TMC 435, TMC 435350, TMC-435350, TMC435, TMC435350, TMC-435, RdRp

Field of Research

Cell Biology, Infectious Disease & Virology, Molecular Biology, Pharmacology & Drug Discovery, Protein Biochemistry

Purity

99.45% (May vary between batches)

Solubility

H2O:Insoluble;10% DMSO+40% PEG300+5% Tween 80+45% Saline:1 mg/mL (1.33 mM) ; DMSO:55 mg/mL (73.34 mM)

Smiles

COc1ccc2c (O[C@@H]3C[C@@H]4[C@@H] (C3) C (=O) N (C) CCCC\C=C/[C@@H]3C[C@]3 (NC4=O) C (=O) NS (=O) (=O) C3CC3) cc (nc2c1C) -c1nc (cs1) C (C) C

Molecular Formula

C38H47N5O7S2

Molecular Weight

749.94

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Simeprevir

Simeprevir is a lactam and an azamacrocycle.

CAS Number	923604-59-5
PubChem CID	24873435
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 Formula	C38H47N5O7S2
Molecular Weight	749.9
XLogP	4.8
Topological Polar Surface Area	194
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	52
Formal Charge	0
Complexity	1490

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

CAS: 923604-59-5

CID: 24873435

Formula: C38H47N5O7S2

MW: 749.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	749.9
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	749.29169120
Monoisotopic Mass	749.29169120
Topological Polar Surface Area	194 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1490
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
A3820-50	Simeprevir

Simeprevir

Chemical Information

Alternative Products

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