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Simeprevir-[d3]

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General Information
Catalog: BLP-004234
CAS: 923604-59-5
Molecular Formula: C38H44D3N5O7S2
Molecular Weight: 752.96

Chemical Structure

Description	Simeprevir-[d3] is an isotope analogue of Simeprevir. Simeprevir 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 that this agent is well tolerated as a once-daily oral therapy and provides potent antiviral activity in HCV genotype 1-infected subjects, with restoration of liver enzymes and no evidence of viral breakthrough.
Synonyms	(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxo-cyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide-d3; TMC 435-d3; TMC 435350-d3
IUPAC Name	(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-17-[8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-7-(trideuteriomethoxy)quinolin-4-yl]oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
Related CAS	923604-59-5 (unlabelled)
Canonical 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
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/i5D3
InChI Key	JTZZSQYMACOLNN-AUEDDVNISA-N
Purity	>98%