VRA

N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide

Created: 2008-09-18
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count53
Aromatic Bond Count12
2D diagram of VRA
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Chemical Component Summary

NameN-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide
Systematic Name (OpenEye OEToolkits)N-[3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-6-methoxy-phenyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
FormulaC19 H20 F3 I N2 O5 S
Molecular Weight572.337
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(Nc2c(Nc1ccc(I)cc1F)c(F)c(F)cc2OC)C3(CC(O)CO)CC3
SMILESCACTVS3.341COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[CH](O)CO
SMILESOpenEye OEToolkits1.5.0COc1cc(c(c(c1NS(=O)(=O)C2(CC2)CC(CO)O)Nc3ccc(cc3F)I)F)F
Canonical SMILESCACTVS3.341 COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[C@H](O)CO
Canonical SMILESOpenEye OEToolkits1.5.0 COc1cc(c(c(c1NS(=O)(=O)C2(CC2)C[C@@H](CO)O)Nc3ccc(cc3F)I)F)F
InChIInChI1.03 InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1
InChIKeyInChI1.03 RDSACQWTXKSHJT-NSHDSACASA-N

Drug Info: DrugBank

DrugBank IDDB06309 
NameRefametinib
Groups investigational
SynonymsRefametinib
IndicationInvestigated for use/treatment in cancer/tumors (unspecified).
Categories
  • Amides
  • Amines
  • Aniline Compounds
  • Sulfones
  • Sulfur Compounds
CAS number923032-37-5

Related Resource References

Resource NameReference
PubChem 44182295
ChEMBL CHEMBL1236682