I84

[2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE

Created: 2000-03-21
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count50
Aromatic Bond Count12
2D diagram of I84
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Chemical Component Summary

Name[2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE
SynonymsINHIBITOR IDD 384
Systematic Name (OpenEye OEToolkits)2-[[2,6-dimethyl-4-[2-(2-methylphenyl)ethanoylamino]phenyl]sulfonylamino]ethanoic acid
FormulaC19 H22 N2 O5 S
Molecular Weight390.453
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)Cc2ccccc2C
SMILESCACTVS3.341Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O
SMILESOpenEye OEToolkits1.5.0Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C
Canonical SMILESCACTVS3.341 Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C
InChIInChI1.03 InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyInChI1.03 CJKKMQCZOLCXAM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB01689 
NameInhibitor Idd 384
Groups experimental
SynonymsInhibitor Idd 384

Drug Targets

NameTarget SequencePharmacological ActionActions
Aldose reductaseMASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQ...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 CHEMBL240719
PubChem 1944
ChEMBL CHEMBL240719