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CHEBI:234577 - S63845

Default Structure
ChEBI IDCHEBI:234577
ChEBI NameS63845
Stars
DefinitionS63845 is a potent and selective myeloid cell leukemia 1 (MCL1) inhibitor with a Kd of 0.19 nM for human MCL1. S63845 is a small molecule that specifically binds with high affinity to the BH3-binding groove of MCL1. S63845 potently kills MCL1-dependent cancer cells, including multiple myeloma, leukaemia and lymphoma cells, by activating the BAX/BAK-dependent mitochondrial apoptotic pathway.
Submitteraxiao
DownloadsMolfile
FormulaC39H37ClF4N6O6S
Net Charge0
Average Mass829.273
Monoisotopic Mass828.21199
SMILESCc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIInChI=1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/m1/s1
InChIKeyZFBHXVOCZBPADE-SSEXGKCCSA-N
ChEBI Ontology
Outgoing Relation(s)
S63845 (CHEBI:234577) is a organic molecular entity (CHEBI:50860)
Synonyms  Source
S 63845SUBMITTER
S-63845SUBMITTER
Registry NumbersSources
CAS:1799633-27-4SUBMITTER