BSJ-04-132   Click here for help

GtoPdb Ligand ID: 10531

Compound class: Synthetic organic
Comment: BSJ-04-132 is a PROTAC (proteolysis targeting chimera) [1]. It is a hybrid molecule that simultaneously inhibits CDK4/CDK6 kinase activity and recruits E3 ligase CRL4CRBN to target kinase protein destruction via E3 ligase-mediated ubiquitination and proteasomal degradation. BSJ-04-132 is a ribociclib-based degrader that selectively degrades CDK4.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 3
Rotatable bonds 16
Topological polar surface area 204.3
Molecular weight 819.38
XLogP 2.97
No. Lipinski's rules broken 2
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Canonical SMILES O=C(COc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O)NCCCCN1CCN(CC1)c1ccc(nc1)Nc1ncc2c(n1)n(C1CCCC1)c(c2)C(=O)N(C)C
Isomeric SMILES O=C(COc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O)NCCCCN1CCN(CC1)c1ccc(nc1)Nc1ncc2c(n1)n(C1CCCC1)c(c2)C(=O)N(C)C
InChI InChI=1S/C42H49N11O7/c1-49(2)40(58)31-22-26-23-45-42(48-37(26)52(31)27-8-3-4-9-27)46-33-14-12-28(24-44-33)51-20-18-50(19-21-51)17-6-5-16-43-35(55)25-60-32-11-7-10-29-36(32)41(59)53(39(29)57)30-13-15-34(54)47-38(30)56/h7,10-12,14,22-24,27,30H,3-6,8-9,13,15-21,25H2,1-2H3,(H,43,55)(H,47,54,56)(H,44,45,46,48)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 387065613
PubChem CID 139593562
Search Google for chemical match using the InChIKey GWLSXEHHNOBFOI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GWLSXEHHNOBFOI
UniChem Compound Search for chemical match using the InChIKey GWLSXEHHNOBFOI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GWLSXEHHNOBFOI-UHFFFAOYSA-N

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BSJ-04-132 (links to external site)
Cat. No. 6937