dBET6   

GtoPdb Ligand ID: 10534

Compound class: Synthetic organic
Comment: dBET6 is a BRD4-targeting, cereblon (CRBN)-engaging degrader (or PROTAC; proteolysis targeting chimera) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 3
Rotatable bonds 18
Topological polar surface area 221.77
Molecular weight 840.28
XLogP 6.29
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Canonical SMILES O=C(COc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O)NCCCCCCCCNC(=O)CC1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C
Isomeric SMILES O=C(COc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O)NCCCCCCCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C
InChI InChI=1S/C42H45ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,4-9,17-22H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30?/m0/s1
InChI Key JGQPZPLJOBHHBK-UFXYQILXSA-N
Classification
Compound class Synthetic organic
Ligand families/groups PROTACs and molecular glues
Database Links
CAS Registry No. 1950634-92-0 (source: PubChem)
GtoPdb PubChem SID 387065616
PubChem CID 121427831
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Search UniChem for chemicals with the same backbone JGQPZPLJOBHHBK