dBRD9-A   Click here for help

GtoPdb Ligand ID: 10546

Compound class: Synthetic organic
Comment: This is an analogue of dBRD9, that was designed to achieve enhanced BRD9 degradation properties [1]. Like dBRD9 it is a PROTAC (proteolysis targeting chimera). dBRD9-A is a hybrid molecule that simultaneously engages the BRD9 bromodomain and recruits E3 ligase CRL4CRBN (using a pomalidomide-based module) to target BRD9 for destruction via E3 ligase-mediated ubiquitination and proteasomal degradation.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 11
Hydrogen bond donors 3
Rotatable bonds 19
Topological polar surface area 181.27
Molecular weight 779.36
XLogP 4.49
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES COc1cc(cc(c1CN(CC(=O)NCCCCCCCCNc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O)C)OC)c1cn(C)c(=O)c2c1ccnc2
Isomeric SMILES COc1cc(cc(c1CN(CC(=O)NCCCCCCCCNc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O)C)OC)c1cn(C)c(=O)c2c1ccnc2
InChI InChI=1S/C42H49N7O8/c1-47(23-31-34(56-3)20-26(21-35(31)57-4)30-24-48(2)40(53)29-22-43-19-16-27(29)30)25-37(51)45-18-10-8-6-5-7-9-17-44-32-13-11-12-28-38(32)42(55)49(41(28)54)33-14-15-36(50)46-39(33)52/h11-13,16,19-22,24,33,44H,5-10,14-15,17-18,23,25H2,1-4H3,(H,45,51)(H,46,50,52)
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 387065623
PubChem CID 139370810
Search Google for chemical match using the InChIKey ZDINQSNMYRVAGP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZDINQSNMYRVAGP
Search UniChem for chemical match using the InChIKey ZDINQSNMYRVAGP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZDINQSNMYRVAGP