5HV

N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide

Created: 2015-09-28
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count0
Bond Count89
Aromatic Bond Count18
2D diagram of 5HV
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Chemical Component Summary

NameN-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide
SynonymsDarapladib
Systematic Name (OpenEye OEToolkits)N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethanamide
FormulaC36 H38 F4 N4 O2 S
Molecular Weight666.771
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CCN(CC)CCN(Cc2ccc(c1ccc(C(F)(F)F)cc1)cc2)C(=O)CN3C(=NC(C4=C3CCC4)=O)SCc5ccc(cc5)F
SMILESCACTVS3.385CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(F)cc5
SMILESOpenEye OEToolkits1.9.2CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(cc5)F
Canonical SMILESCACTVS3.385 CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(F)cc5
Canonical SMILESOpenEye OEToolkits1.9.2 CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(cc5)F
InChIInChI1.03 InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
InChIKeyInChI1.03 WDPFJWLDPVQCAJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB06311 
NameDarapladib
Groups investigational
SynonymsDarapladib
IndicationInvestigated for use/treatment in atherosclerosis.
Categories
  • Amines
  • Anions
  • Benzene Derivatives
  • Electrolytes
  • Enzyme Inhibitors
CAS number356057-34-6

Drug Targets

NameTarget SequencePharmacological ActionActions
Phospholipase A2MKLLVLAVLLTVAAADSGISPRAVWQFRKMIKCVIPGSDPFLEYNNYGCY...unknownmodulator
Cytosolic phospholipase A2MSFIDPYQHIIVEHQYSHKFTVVVLRATKVTKGAFGDMLDTPDPYVELFI...unknown
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

Related Resource References

Resource NameReference
Pharos CHEMBL204021
PubChem 9939609
ChEMBL CHEMBL204021