XY-06-007   Click here for help

GtoPdb Ligand ID: 12141

Compound class: Synthetic organic
Comment: XY-06-007 is a cereblon (CRBN)-based PROTAC that promotes degradation of BRD4 protein [2]. It was designed to bring the E3 ligase CRL4CRBN into close proximity of an engineered BRD4BD1 mutant with a L94V substitution, to provide evidence that degraders can be designed to selectively degrade a mutated protein whilst sparing the wild-type protein.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 3
Rotatable bonds 16
Topological polar surface area 202.76
Molecular weight 808.27
XLogP 5.46
No. Lipinski's rules broken 3
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Canonical SMILES COc1ccc2c(c1)C(=N[C@H](c1n2c(C)nn1)[C@H](C(=O)NCCCCCNC(=O)COc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O)C)c1ccc(cc1)Cl
Isomeric SMILES Clc1ccc(C2=N[C@H](c3nnc(n3c3c2cc(cc3)OC)C)[C@H](C(=O)NCCCCCNC(=O)COc2c3c(C(=O)N(C3=O)C3C(=O)NC(=O)CC3)ccc2)C)cc1
InChI InChI=1S/C41H41ClN8O8/c1-22(35-37-48-47-23(2)49(37)29-15-14-26(57-3)20-28(29)36(46-35)24-10-12-25(42)13-11-24)38(53)44-19-6-4-5-18-43-33(52)21-58-31-9-7-8-27-34(31)41(56)50(40(27)55)30-16-17-32(51)45-39(30)54/h7-15,20,22,30,35H,4-6,16-19,21H2,1-3H3,(H,43,52)(H,44,53)(H,45,51,54)/t22-,30?,35+/m1/s1
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 472319263
PubChem CID 162526515
Search Google for chemical match using the InChIKey QTDHGBJLMBQHOW-BPJPHOPQSA-N
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UniChem Connectivity Search for chemical match using the InChIKey QTDHGBJLMBQHOW-BPJPHOPQSA-N