YOK

[[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON

Created: 2005-03-09
Last modified:  2020-06-05

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Chemical Details

Formal Charge2
Atom Count48
Chiral Atom Count1
Bond Count53
Aromatic Bond Count18
2D diagram of YOK
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Chemical Component Summary

Name[[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
SynonymsSALOPHEN-10-PROPIONATE IRON CHELATE
Systematic Name (OpenEye OEToolkits)n/a
FormulaC23 H18 Fe N2 O4
Molecular Weight442.245
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)CCc6cc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)cc6
SMILESCACTVS3.341OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)CCC(=O)O
Canonical SMILESCACTVS3.341 OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe@]35O2)CCC(=O)O
InChIInChI1.03 InChI=1S/C23H20N2O4.Fe/c26-21-7-3-1-5-17(21)14-24-19-11-9-16(10-12-23(28)29)13-20(19)25-15-18-6-2-4-8-22(18)27;/h1-9,11,13-15,26-27H,10,12H2,(H,28,29);/q;+4/p-2/b24-14+,25-15+;
InChIKeyInChI1.03 WYZUQFGBWINJOI-KVUHSHOZSA-L

Drug Info: DrugBank

DrugBank IDDB04809 
NameSALOPHEN-10-PROPIONATE IRON CHELATE
Groups experimental
SynonymsSALOPHEN-10-PROPIONATE IRON CHELATE

Drug Targets

NameTarget SequencePharmacological ActionActions
Heme oxygenaseMTTATAGLAVELKQSTAQAHEKAEHSTFMSDLLKGRLGVAEFTRLQEQAW...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