A42

1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA

Created:2007-04-25
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count0
Bond Count36
Aromatic Bond Count12
2D diagram of A42

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Chemical Component Summary

Name1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
Systematic Name (OpenEye OEToolkits)3-(5-chloro-2,4-dimethoxy-phenyl)-1-(5-cyanopyrazin-2-yl)urea
FormulaC14 H12 Cl N5 O3
Molecular Weight333.73
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC
SMILESCACTVS3.341COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl
SMILESOpenEye OEToolkits1.5.0COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC
Canonical SMILESCACTVS3.341 COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl
Canonical SMILESOpenEye OEToolkits1.5.0 COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC
InChIInChI1.03 InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
InChIKeyInChI1.03 URQYPXQXSVUVRG-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07314 
Name1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
Groups experimental
Synonyms1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Serine/threonine-protein kinase Chk1MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPE...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 CHEMBL207994
PubChem 16122643
ChEMBL CHEMBL207994