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CHEBI:136847 - AP20187

ChEBI IDCHEBI:136847
ChEBI NameAP20187
Stars
DefinitionA tertiary amino compound that is 2-(aminomethyl)-N,N-dimethylpropane-1,3-diamine in which the primary ammino groups have each been acylated by condensation with the carboxy group of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy}acetic acid, the hydroxy groups of which have been esterified by condensation with the carboxy group of L-pipecolic acid, the nitrogen of which has been acylated by condensation with (2S)-2-(3,4,5-trimethoxyphenyl)butyric acid. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain.
Last Modified18 April 2017
Submittersabrina, zfin
DownloadsMolfile
FormulaC82H107N5O20
Net Charge0
Average Mass1482.773
Monoisotopic Mass1481.75094
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCC(CNC(=O)COc2cccc([C@@H](CCc3ccc(OC)c(OC)c3)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC)c3cc(OC)c(OC)c(OC)c3)c2)CN(C)C)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C82H107N5O20/c1-15-61(57-43-71(98-9)77(102-13)72(44-57)99-10)79(90)86-37-19-17-27-63(86)81(92)106-65(33-29-52-31-35-67(94-5)69(39-52)96-7)55-23-21-25-59(41-55)104-50-75(88)83-47-54(49-85(3)4)48-84-76(89)51-105-60-26-22-24-56(42-60)66(34-30-53-32-36-68(95-6)70(40-53)97-8)107-82(93)64-28-18-20-38-87(64)80(91)62(16-2)58-45-73(100-11)78(103-14)74(46-58)101-12/h21-26,31-32,35-36,39-46,54,61-66H,15-20,27-30,33-34,37-38,47-51H2,1-14H3,(H,83,88)(H,84,89)/t61-,62-,63-,64-,65+,66+/m0/s1
InChIKeyNSBGUMKAXUXKGI-BPNHAYRBSA-N
Wikipedia
Roles Classification
Chemical Roles:
ligand  Any molecule or ion capable of binding to a central metal atom to form coordination complexes.
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
AP20187 (CHEBI:136847) has role ligand (CHEBI:52214)
AP20187 (CHEBI:136847) is a N-acylpiperidine (CHEBI:48591)
AP20187 (CHEBI:136847) is a aromatic ether (CHEBI:35618)
AP20187 (CHEBI:136847) is a carboxylic ester (CHEBI:33308)
AP20187 (CHEBI:136847) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
(1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-({3-[2-(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetamido]-2-[(dimethylamino)methyl]propyl}amino)-2-oxoethoxy]phenyl}propyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
Synonyms  Source
B/B HomodimerizerSUBMITTER
AP 20187ChemIDplus
Manual XrefsDatabases
AP20187Wikipedia
WO2012103279Patent
US6150527Patent
Registry NumbersSources
Reaxys:22811386Reaxys
CAS:195514-80-8ChemIDplus
Citations