0RP

ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H )-carboxylate

Created:	2012-05-03
Last modified:	2020-06-05

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1 entries where 0RP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	2
Bond Count	68
Aromatic Bond Count	12

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Chemical Component Summary
Name	ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H )-carboxylate
Synonyms	Torcetrapib
Systematic Name (OpenEye OEToolkits)	ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonyl-amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
Formula	C₂₆ H₂₅ F₉ N₂ O₄
Molecular Weight	600.473
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(cc(c1)C(F)(F)F)CN(C(=O)OC)C3c2c(ccc(c2)C(F)(F)F)N(C(=O)OCC)C(C3)CC
SMILES	CACTVS	3.370	CCOC(=O)N1[CH](CC)C[CH](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	CCC1CC(c2cc(ccc2N1C(=O)OCC)C(F)(F)F)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)OC
Canonical SMILES	CACTVS	3.370	CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC[C@@H]1C[C@@H](c2cc(ccc2N1C(=O)OCC)C(F)(F)F)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)OC
InChI	InChI	1.03	InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
InChIKey	InChI	1.03	CMSGWTNRGKRWGS-NQIIRXRSSA-N

Drug Info: DrugBank

DrugBank ID	DB06281
Name	Torcetrapib
Groups	investigational
Description	Torcetrapib (CP-529414, Pfizer) was developed to treat hypercholesterolemia but its development was halted in 2006 when phase III studies showed excessive mortality in the treatment group receiving a combination of atorvastatin and the study drug.
Synonyms	Torcetrapib
Indication	Investigated for use/treatment in peripheral vascular disease and hyperlipidemia.
Categories	Anticholesteremic Agents Blood Pressure Cholesterol Ester Transfer Proteins Heterocyclic Compounds, Fused-Ring Hypolipidemic Agents Lipid Regulating Agents
CAS number	262352-17-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cholesteryl ester transfer protein	MLAATVLTLALLGNAHACSKGTSHEAGIVCRITKPALLVLNHETAKVIQT...	unknown	antagonist
Cytochrome P450 11B2, mitochondrial	MALRAKAEVCVAAPWLSLQRARALGTRAARAPRTVLPFEAMPQHPGNRWL...	unknown	inducer

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682