YSH

1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID

Created:2004-04-05
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count0
Bond Count40
Aromatic Bond Count12
2D diagram of YSH

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Chemical Component Summary

Name1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID
SynonymsY-700
Systematic Name (OpenEye OEToolkits)1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]pyrazole-4-carboxylic acid
FormulaC16 H17 N3 O3
Molecular Weight299.324
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04N#Cc1c(OCC(C)(C)C)ccc(c1)n2ncc(c2)C(=O)O
SMILESCACTVS3.341CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O
SMILESOpenEye OEToolkits1.5.0CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O
Canonical SMILESCACTVS3.341 CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O
InChIInChI1.03 InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
InChIKeyInChI1.03 AETHRPHBGJAIBT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB03841 
NameNiraxostat
Groups experimental
Synonyms
  • Piraxostat
  • Niraxostat
CAS number206884-98-2

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Xanthine dehydrogenase/oxidaseMTADKLVFFVNGRKVVEKNADPETTLLAYLRRKLGLSGTKLGCGEGGCGA...unknowninhibitor
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 CHEMBL169526
PubChem 449035
ChEMBL CHEMBL169526