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Simeprevir - 98%, high purity , CAS No.923604-59-5

COA COA
In stock
Item Number
S127117
Grouped product items
SKU Size
Availability
 Price Qty
S127117-5mg
5mg
3
$53.90
S127117-10mg
10mg
3
$75.90
S127117-50mg
50mg
3
$162.90
S127117-100mg
100mg
3
$271.90
S127117-200mg
200mg
2
$489.90
Wish List
Bulk Order  SDS  DATASHEET  Specification Sheet
View related series
Amino Acid/Protein Metabolism (1836) Anti-infection (2803) Cell Cycle (2830) Cell Cycle/DNA Damage (2602) DNA/RNA Synthesis (362) HCV (160) HCV Protease (26) Hepatitis C virus genome polyprotein Inhibitor (1) Metabolic Enzyme/Protease (4860) SARS-CoV (200) Virus (1811)

Basic Description

Synonyms AS-56205 | GTPL7367 | CHEBI:134743 | (2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclo
Specifications & Purity Moligand™, ≥98%
Biochemical and Physiological Mechanisms

TMC-435350 (TMC 435350; TMC 435; TMC-435350) is an inhibitor of NS3/4A protease, which plays an important role in HCV replication. Data from phase I and II clinical trials of TMC-435350 (TMC 435350; TMC 435; TMC-435350) to date have shown

Storage Temp Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade Moligand™

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Phenylpropanoids and polyketides
Class Macrolactams
Subclass Not available
Intermediate Tree Nodes Not available
Direct Parent Macrolactams
Alternative Parents Alpha amino acid amides  Quinolines and derivatives  Anisoles  2,4-disubstituted thiazoles  Alkyl aryl ethers  Pyridines and derivatives  Cyclopropanecarboxylic acids and derivatives  Tertiary carboxylic acid amides  Organosulfonic acids and derivatives  Aminosulfonyl compounds  Heteroaromatic compounds  Secondary carboxylic acid amides  Lactams  Azacyclic compounds  Carbonyl compounds  Hydrocarbon derivatives  Organic oxides  Organonitrogen compounds  Organopnictogen compounds  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Macrolactam - Alpha-amino acid amide - Alpha-amino acid or derivatives - Quinoline - Anisole - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Cyclopropanecarboxylic acid or derivatives - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
External Descriptors Not available

Associated Targets(Human)

CTSS Tchem Cathepsin S (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
CTSS Tchem Cathepsin S (3285 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Caco-2 (12174 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HT-1080 (3966 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MRC5 (9203 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MT4 (17854 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HepG2 (196354 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PBMC (10003 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Liver microsomes (16955 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Canis familiaris (36305 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Hepatitis B virus (7925 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Human immunodeficiency virus 1 (70413 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
West Nile virus (623 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Yellow fever virus (1530 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Hepatitis C virus (23859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Respiratory syncytial virus (3434 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Bovine viral diarrhea virus 1 (1277 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Plasma (328 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NS3 NS3 (1121 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NS4A Hepatitis C virus serine protease, NS3/NS4A (1215 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

Pubchem Sid 504769891
Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/504769891
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
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
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
Isomeric 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
PubChem CID 24873435
Molecular Weight 749.96

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number Certificate Type Date Item
H2215018 Certificate of Analysis May 06, 2024 S127117
H2215126 Certificate of Analysis May 06, 2024 S127117
H2215125 Certificate of Analysis May 06, 2024 S127117
H2215124 Certificate of Analysis May 06, 2024 S127117
H2215122 Certificate of Analysis May 06, 2024 S127117

Chemical and Physical Properties

Solubility Soluble in DMSO and Ethanol, insoluble in water
Molecular Weight 749.900 g/mol
XLogP3 4.800
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 10
Rotatable Bond Count 8
Exact Mass 749.292 Da
Monoisotopic Mass 749.292 Da
Topological Polar Surface Area 194.000 Ų
Heavy Atom Count 52
Formal Charge 0
Complexity 1490.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 5
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 1
Covalently-Bonded Unit Count 1

Solution Calculators

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