PROTAC 3   Click here for help

GtoPdb Ligand ID: 10636

Synonyms: Gefitinib-based PROTAC 3 [1]
Compound class: Synthetic organic
Comment: This compound is a gefitinib-based VHL-recruiting EGFR degrader (PROTAC; proteolysis targeting chimera) [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 4
Rotatable bonds 26
Topological polar surface area 214.6
Molecular weight 933.37
XLogP 5.44
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2ncnc(c2cc1OCCCCCOCCOCCC(=O)NC(C(C)(C)C)C(=O)N1CC(CC1C(=O)NCc1ccc(cc1)c1scnc1C)O)Nc1ccc(c(c1)Cl)F
Isomeric SMILES COc1cc2ncnc(c2cc1OCCCCCOCCOCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)Nc1ccc(c(c1)Cl)F
InChI InChI=1S/C47H57ClFN7O8S/c1-29-42(65-28-53-29)31-11-9-30(10-12-31)25-50-45(59)38-22-33(57)26-56(38)46(60)43(47(2,3)4)55-41(58)15-18-63-20-19-62-16-7-6-8-17-64-40-23-34-37(24-39(40)61-5)51-27-52-44(34)54-32-13-14-36(49)35(48)21-32/h9-14,21,23-24,27-28,33,38,43,57H,6-8,15-20,22,25-26H2,1-5H3,(H,50,59)(H,55,58)(H,51,52,54)/t33-,38+,43-/m1/s1
InChI Key NICKHWYZMNLEPJ-TZSMONEZSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
Synonyms Click here for help
Gefitinib-based PROTAC 3 [1]
Database Links Click here for help
CAS Registry No. 2230821-27-7 (source: PubChem)
GtoPdb PubChem SID 404859083
PubChem CID 135156947
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