Chemistry:Vaniprevir

Vaniprevir
Names
	IUPAC name (1R,21S,24S)-21-tert-Butyl-N-((1R,2R)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-ethylcyclopropyl)-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]-heptacosa-6,8,10-triene-24-carboxamide
Identifiers
CAS Number	923590-37-8;
3D model (JSmol)	Interactive image;
ChEBI	CHEBI:136047;
ChEMBL	ChEMBL599872;
ChemSpider	24651717;
DrugBank	DB11929;
EC Number	682-506-7;
KEGG	D09987;
PubChem CID	24765256;
UNII	CV3X74AO1H ;
	InChI InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1 Key: KUQWGLQLLVFLSM-ONAXAZCASA-N;
	SMILES CC(C)(C)[C@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@H]4C[C@@H](N(C4)C1=O)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6;
Properties
Chemical formula	C38H55N5O9S
Molar mass	757.94 g·mol−1
Appearance	White powder
Hazards
GHS pictograms
GHS Signal word	Warning
GHS hazard statements	H373
GHS precautionary statements	P260, P314, P501
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
	Infobox references

Vaniprevir (MK-7009) is a macrocyclic hepatitis C virus (HCV) NS3/4A protease inhibitor, developed by Merck & Co., which is currently in clinical testing.^[1] In Japan, it was approved for treating hepatitis C in 2014 under the brand name Vanihep.^[2]^[3]

References

↑ "Discovery of vaniprevir (MK-7009), a macrocyclic hepatitis C virus NS3/4a protease inhibitor". J. Med. Chem. 53 (6): 2443–63. March 2010. doi:10.1021/jm9015526. PMID 20163176.
↑ "First recommendation for HCV drug vaniprevir, in Japan". datamonitorhealthcare.com. September 25, 2014. http://www.datamonitorhealthcare.com/first-recommendation-for-hcv-drug-vaniprevir-in-japan/.
↑ New Drugs Approved. Pharmaceuticals and Medical Devices Agency. http://www.pmda.go.jp/files/000197902.pdf.

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Names

IUPAC name (1R,21S,24S)-21-tert-Butyl-N-((1R,2R)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-ethylcyclopropyl)-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]-heptacosa-6,8,10-triene-24-carboxamide
Identifiers
CAS Number	923590-37-8
3D model (JSmol)	Interactive image
ChEBI	CHEBI:136047
ChEMBL	ChEMBL599872
ChemSpider	24651717
DrugBank	DB11929
EC Number	682-506-7
KEGG	D09987
PubChem CID	24765256
UNII	CV3X74AO1H^Y
InChI InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1 Key: KUQWGLQLLVFLSM-ONAXAZCASA-N
SMILES CC(C)(C)[C@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@H]4C[C@@H](N(C4)C1=O)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6
Properties
Chemical formula	C₃₈H₅₅N₅O₉S
Molar mass	757.94 g·mol⁻¹
Appearance	White powder
Hazards
GHS pictograms
GHS Signal word	Warning
GHS hazard statements	H373
GHS precautionary statements	P260, P314, P501
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
Infobox references