(3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
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![(3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/8209bcf9ebaa4ae5bc5a21f411025ccb.png "(3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone")
(3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
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CAS No:
133155-89-2
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Formula:
C34H42N4O6
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Chemical Name:
(3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
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Synonyms:
cyclo((S)-phenylalanyl-(S)-phenylalanyl-(R)-pipecolinyl-(2S,9S)-2-amino-8-oxo-9,10-epoxydecanoyl);trapoxin;trapoxin A;trapoxin A;133155-89-2;UNII-GSS8DX555X;GSS8DX555X;Cyclo((S)-phenylalanyl-(S)-phenylalanyl-(R)-pipecolinyl-(2S,9S)-2-amino-8-oxo-9,10-epoxydecanoyl);Cyclo((S)-gamma-oxo-L-alpha-aminooxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-D-2-piperidinecarbonyl);SCHEMBL4787967;CHEBI:84057;DTXSID20927982;RF 1023A;(3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;J-006317;Q27157434;UNII-GSS8DX555X component GXVXXETYXSPSOA-UFEOFEBPSA-N;(3S,6S,9S,15aR)-6,9-dibenzyl-3-{6-[(2S)-oxiran-2-yl]-6-oxohexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone;6,9-Dibenzyl-1,4,7-trihydroxy-3-[6-(oxiran-2-yl)-6-oxohexyl]-3,6,9,12,13,14,15,15a-octahydro-10H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-10-one;Cyclo[(|AS,2S)-|A-amino-|C-oxo-2-oxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-(2R)-2-piperidinecarbonyl];Cyclo[(alphaS,2S)-alpha-amino-eta-oxo-2-oxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-(2R)-2-piperidinecarbonyl]
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CAS No:
Description
Trapoxin A is a homodetic cyclic tetrapeptide constructed from L-phenylalanyl (x2), D-pipecolinyl and L-2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and a fungal metabolite. It is a homodetic cyclic peptide, an epoxide and a ketone.
(3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone Basic Attributes
602.7 g/mol
602.31043507 g/mol
GSS8DX555X
Drug Information
Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms. (See all compounds classified as Antibiotics, Antineoplastic.)|Compounds that inhibit HISTONE DEACETYLASES. This class of drugs may influence gene expression by increasing the level of acetylated HISTONES in specific CHROMATIN domains. (See all compounds classified as Histone Deacetylase Inhibitors.)
cyclo((S)-phenylalanyl-(S)-phenylalanyl-(R)-pipecolinyl-(2S,9S)-2-amino-8-oxo-9,10-epoxydecanoyl)
Computed Properties
Molecular Weight:602.7
XLogP3:3.4
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:11
Exact Mass:602.31043507
Monoisotopic Mass:602.31043507
Topological Polar Surface Area:137
Heavy Atom Count:44
Complexity:1020
Defined Atom Stereocenter Count:5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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