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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4 entries where PN6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	11

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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
Synonyms	Plinabulin
Systematic Name (OpenEye OEToolkits)	(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylidene)piperazine-2,5-dione
Formula	C₁₉ H₂₀ N₄ O₂
Molecular Weight	336.388
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[C@H](c1ncnc1C(C)(C)C)=C2NC(=O)C(NC2=O)=[C@H]c3ccccc3
SMILES	CACTVS	3.385	CC(C)(C)c1[nH]cnc1C=C2NC(=O)C(NC2=O)=Cc3ccccc3
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)c1c(nc[nH]1)C=C2C(=O)NC(=Cc3ccccc3)C(=O)N2
Canonical SMILES	CACTVS	3.385	CC(C)(C)c1[nH]cnc1/C=C/2NC(=O)C(/NC/2=O)=C/c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)c1c(nc[nH]1)/C=C\2/C(=O)N/C(=C\c3ccccc3)/C(=O)N2
InChI	InChI	1.03	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-
InChIKey	InChI	1.03	UNRCMCRRFYFGFX-TYPNBTCFSA-N

Drug Info: DrugBank

DrugBank ID	DB05992
Name	Plinabulin
Groups	investigational
Synonyms	Plinabulin
Indication	Investigated for use/treatment in cancer/tumors (unspecified).
Categories	Deuterium Piperazines
CAS number	714272-27-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Translation initiation factor eIF2B subunit alpha	MDDKELIEYFKSQMKEDPDMASAVAAIRTLLEFLKRDKGETIQGLRANLT...	unknown	stimulator
Translation initiation factor eIF2B subunit beta	MPGSAAKGSELSERIESFVETLKRGGGPRSSEEMARETLGLLRQIITDHR...	unknown	stimulator
Tumor necrosis factor	MSTESMIRDVELAEEALPKKTGGPQGSRRCLFLSLFSFLIVAGATTLFCL...	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