EG7

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid

Created:2018-01-10
Last modified:  2019-01-23

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count2
Bond Count63
Aromatic Bond Count17
2D diagram of EG7

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Chemical Component Summary

Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{R},4~{R})-1-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-4-[[3-fluoranyl-6-[(5-methyl-1~{H}-pyrazol-3-yl)amino]pyridin-2-yl]methyl]-2-methyl-piperidine-4-carboxylic acid
FormulaC24 H26 Cl F2 N5 O2
Molecular Weight489.945
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(cccc(c1F)Cl)CN2CCC(C(=O)O)(CC2C)Cc3c(ccc(n3)Nc4cc(C)nn4)F
SMILESCACTVS3.385C[CH]1C[C](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4cc(C)[nH]n4)ccc3F)C(O)=O
SMILESOpenEye OEToolkits2.0.6Cc1cc(n[nH]1)Nc2ccc(c(n2)CC3(CCN(C(C3)C)Cc4cccc(c4F)Cl)C(=O)O)F
Canonical SMILESCACTVS3.385 C[C@@H]1C[C@](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4cc(C)[nH]n4)ccc3F)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cc(n[nH]1)Nc2ccc(c(n2)C[C@]3(CCN([C@@H](C3)C)Cc4cccc(c4F)Cl)C(=O)O)F
InChIInChI1.03 InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1
InChIKeyInChI1.03 YQQZZYYQTCPEAS-OYLFLEFRSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB18019 
NameErbumine
Groups investigational
Synonyms
  • Aurora a kinase inhibitor ly3295668
  • 1-((3-chloro-2-fluorophenyl)methyl)-4-((3-fluoro-6-((5-methyl-1h-pyrazol-3-yl)amino)-2-pyridinyl)methyl)-2-methyl-, (2r,4r)-,4-piperidinecarboxylic acid
  • Erbumine
  • 4-piperidinecarboxylic acid, 1-((3-chloro-2-fluorophenyl)methyl)-4-((3-fluoro-6-((5-methyl-1h-pyrazol-3-yl)amino)-2-pyridinyl)methyl)-2-methyl-, (2r,4r)-
  • LY3295668 Erbumine
CAS number1919888-06-4

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Aurora kinase AMDRSKENCISGPVKATAPVGGPKRVLVTQQFPCQNPLPVNSGQAQRVLCP...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
PubChem 121333423