CoV Mpro CRBN PROTAC 9 [US11530195]   Click here for help

GtoPdb Ligand ID: 12594

Compound class: Synthetic organic
Comment: This compound is claimed as a PROTAC that targets coronavirus 3CL protease (Mpro) for degradation, in patent US11530195 [1]. The cereblon binding component of the molecule is pomalidomide, and this directs the bound Mpro protein to the E3 ubiquitin ligase complex.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 19
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 221.22
Molecular weight 873.2
XLogP -0.25
No. Lipinski's rules broken 3
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Canonical SMILES CN1C=C2C=C(C(=CC2=N1)Cl)NC3=NC(=O)N(CC4=CN(CCCCC(=O)NC5=C6C(=CC=C5)C(=O)N(C7CCC(=O)NC7=O)C6=O)N=N4)C(=O)N3CC8=C(C=C(C(=C8)F)F)F
Isomeric SMILES CN1C=C2C=C(C(=CC2=N1)Cl)NC3=NC(=O)N(C(=O)N3CC4=CC(=C(C=C4F)F)F)CC5=CN(N=N5)CCCCC(=O)NC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O
InChI InChI=1S/C39H32ClF3N12O7/c1-51-15-20-12-29(23(40)13-28(20)49-51)45-37-47-38(61)54(39(62)53(37)16-19-11-25(42)26(43)14-24(19)41)18-21-17-52(50-48-21)10-3-2-7-31(56)44-27-6-4-5-22-33(27)36(60)55(35(22)59)30-8-9-32(57)46-34(30)58/h4-6,11-15,17,30H,2-3,7-10,16,18H2,1H3,(H,44,56)(H,45,47,61)(H,46,57,58)
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
BindingDB Ligand 585228
GtoPdb PubChem SID 479821384
PubChem CID 166611734
Search Google for chemical match using the InChIKey ZMVXPXROBBLOPO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZMVXPXROBBLOPO
UniChem Compound Search for chemical match using the InChIKey ZMVXPXROBBLOPO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZMVXPXROBBLOPO-UHFFFAOYSA-N