PHTPP-1304   Click here for help

GtoPdb Ligand ID: 12144

Compound class: Synthetic organic
Comment: PHTPP-1304 is a novel protein degrader [1-2]. It binds to the estrogen receptor β via the ERβ antagonist PHTPP domain, and simultaneously to the autophagy receptor p62, to target the ERβ . This class of degrader is called an AUTOphagy-TArgeting Chimera, or AUTOTAC. AUTOTACs can be designed to target proteins of interest to autophagic membranes where they undergo lysosomal degradation, in a proteasome-independent manner.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 27
Topological polar surface area 117.83
Molecular weight 944.36
XLogP 9.98
No. Lipinski's rules broken 2
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Canonical SMILES O[C@@H](COc1ccc(c(c1)OCCCc1ccccc1)OCc1ccccc1)CNCCOCCOCCOc1ccc(cc1)c1c(nn2c1nc(cc2C(F)(F)F)C(F)(F)F)c1ccccc1
Isomeric SMILES O[C@H](CNCCOCCOCCOc1ccc(cc1)c1c2nc(cc(n2nc1c1ccccc1)C(F)(F)F)C(F)(F)F)COc1cc(OCCCc2ccccc2)c(OCc2ccccc2)cc1
InChI InChI=1S/C51H50F6N4O7/c52-50(53,54)45-32-46(51(55,56)57)61-49(59-45)47(48(60-61)39-16-8-3-9-17-39)38-18-20-41(21-19-38)65-30-29-64-28-27-63-26-24-58-33-40(62)35-67-42-22-23-43(68-34-37-13-6-2-7-14-37)44(31-42)66-25-10-15-36-11-4-1-5-12-36/h1-9,11-14,16-23,31-32,40,58,62H,10,15,24-30,33-35H2/t40-/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 472319266
PubChem CID 153397130
Search Google for chemical match using the InChIKey RFLBGKJLIDOOAA-RRHRGVEJSA-N
Search Google for chemicals with the same backbone RFLBGKJLIDOOAA
UniChem Compound Search for chemical match using the InChIKey RFLBGKJLIDOOAA-RRHRGVEJSA-N
UniChem Connectivity Search for chemical match using the InChIKey RFLBGKJLIDOOAA-RRHRGVEJSA-N