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CHEBI:146308 - (3S)-3-{[3',4'-difluoro-5-({4'-fluoro-6-[(3S)-pyrrolidinium-3-yloxy][biphenyl]-3-yl}carbamoyl)[biphenyl]-2-yl]oxy}pyrrolidinium dichloride

ChEBI IDCHEBI:146308
ChEBI Name(3S)-3-{[3',4'-difluoro-5-({4'-fluoro-6-[(3S)-pyrrolidinium-3-yloxy][biphenyl]-3-yl}carbamoyl)[biphenyl]-2-yl]oxy}pyrrolidinium dichloride
Stars
ASCII Name(3S)-3-{[3',4'-difluoro-5-({4'-fluoro-6-[(3S)-pyrrolidinium-3-yloxy][biphenyl]-3-yl}carbamoyl)[biphenyl]-2-yl]oxy}pyrrolidinium dichloride
DefinitionThe hydrochloride salt of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide. It is a β-catenin/BCL9 protein-protein interaction inhibitor (Ki = 2.1 μM).
Last Modified19 May 2020
SubmitterTheOtherDave
DownloadsMolfile
FormulaC33H32F3N3O3.2Cl
Net Charge0
Average Mass646.537
Monoisotopic Mass645.17728
SMILESO=C(Nc1ccc(O[C@H]2CC[NH2+]C2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CC[NH2+]C2)c(-c2ccc(F)c(F)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C33H30F3N3O3.2ClH/c34-23-5-1-20(2-6-23)28-17-24(7-10-32(28)42-26-12-14-38-19-26)39-33(40)22-4-9-31(41-25-11-13-37-18-25)27(15-22)21-3-8-29(35)30(36)16-21;;/h1-10,15-17,25-26,37-38H,11-14,18-19H2,(H,39,40);2*1H/t25-,26-;;/m0../s1
InChIKeyXSSFZCLVXBYISR-HWTGJJCHSA-N
Roles Classification
Biological Role:
Wnt signalling inhibitor  A substance that inhibits any of the Wnt signalling pathway, a group of signal transduction pathways made of proteins that pass signals from outside of a cell through cell surface receptors to the inside of the cell.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
(3S)-3-{[3',4'-difluoro-5-({4'-fluoro-6-[(3S)-pyrrolidinium-3-yloxy][biphenyl]-3-yl}carbamoyl)[biphenyl]-2-yl]oxy}pyrrolidinium dichloride (CHEBI:146308) has part 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+) (CHEBI:147295)
(3S)-3-{[3',4'-difluoro-5-({4'-fluoro-6-[(3S)-pyrrolidinium-3-yloxy][biphenyl]-3-yl}carbamoyl)[biphenyl]-2-yl]oxy}pyrrolidinium dichloride (CHEBI:146308) has role antineoplastic agent (CHEBI:35610)
(3S)-3-{[3',4'-difluoro-5-({4'-fluoro-6-[(3S)-pyrrolidinium-3-yloxy][biphenyl]-3-yl}carbamoyl)[biphenyl]-2-yl]oxy}pyrrolidinium dichloride (CHEBI:146308) has role Wnt signalling inhibitor (CHEBI:78031)
(3S)-3-{[3',4'-difluoro-5-({4'-fluoro-6-[(3S)-pyrrolidinium-3-yloxy][biphenyl]-3-yl}carbamoyl)[biphenyl]-2-yl]oxy}pyrrolidinium dichloride (CHEBI:146308) is a hydrochloride (CHEBI:36807)
IUPAC Names 
(3S)-3-{[3',4'-difluoro-5-({4'-fluoro-6-[(3S)-pyrrolidinium-3-yloxy][biphenyl]-3-yl}carbamoyl)[biphenyl]-2-yl]oxy}pyrrolidinium dichloride
3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide dihydrochloride
Manual XrefsDatabases
US2018092866Patent
Citations