PN6

(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

Created:2015-08-28
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count47
Aromatic Bond Count11
2D diagram of PN6

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Chemical Component Summary

Name(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SynonymsPlinabulin
Systematic Name (OpenEye OEToolkits)(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylidene)piperazine-2,5-dione
FormulaC19 H20 N4 O2
Molecular Weight336.388
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[C@H](c1ncnc1C(C)(C)C)=C2NC(=O)C(NC2=O)=[C@H]c3ccccc3
SMILESCACTVS3.385CC(C)(C)c1[nH]cnc1C=C2NC(=O)C(NC2=O)=Cc3ccccc3
SMILESOpenEye OEToolkits1.9.2CC(C)(C)c1c(nc[nH]1)C=C2C(=O)NC(=Cc3ccccc3)C(=O)N2
Canonical SMILESCACTVS3.385 CC(C)(C)c1[nH]cnc1/C=C/2NC(=O)C(/NC/2=O)=C/c3ccccc3
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)(C)c1c(nc[nH]1)/C=C\2/C(=O)N/C(=C\c3ccccc3)/C(=O)N2
InChIInChI1.03 InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
InChIKeyInChI1.03 UNRCMCRRFYFGFX-TYPNBTCFSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB05992 
NamePlinabulin
Groups investigational
SynonymsPlinabulin
IndicationInvestigated for use/treatment in cancer/tumors (unspecified).
Categories
  • Deuterium
  • Piperazines
CAS number714272-27-2

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Translation initiation factor eIF2B subunit alphaMDDKELIEYFKSQMKEDPDMASAVAAIRTLLEFLKRDKGETIQGLRANLT...unknownstimulator
Translation initiation factor eIF2B subunit betaMPGSAAKGSELSERIESFVETLKRGGGPRSSEEMARETLGLLRQIITDHR...unknownstimulator
Tumor necrosis factorMSTESMIRDVELAEEALPKKTGGPQGSRRCLFLSLFSFLIVAGATTLFCL...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 CHEMBL1096380
PubChem 9949641
ChEMBL CHEMBL1096380
CCDC/CSD GESXOT