CHEBI:136847 - AP20187

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ChEBI Name AP20187
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Sabrina Toro
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Formula C82H107N5O20
Net Charge 0
Average Mass 1482.752
Monoisotopic Mass 1481.75094
InChI InChI=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
Roles Classification
Chemical Role(s): 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 (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 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)
(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 Sources
AP 20187 ChemIDplus
B/B Homodimerizer SUBMITTER
Manual Xrefs Databases
AP20187 Wikipedia
US6150527 Patent
WO2012103279 Patent
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Registry Numbers Types Sources
195514-80-8 CAS Registry Number ChemIDplus
22811386 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
17328681 PubMed citation Europe PMC
17962474 PubMed citation Europe PMC
24421317 PubMed citation Europe PMC
25928330 PubMed citation Europe PMC
27604214 PubMed citation Europe PMC
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Last Modified
18 April 2017