ARV471   Click here for help

GtoPdb Ligand ID: 11511

Synonyms: ARV-471 | compound 341 [WO2018102725A1]
Compound class: Synthetic organic
Comment: ARV471 is a bifunctional compound that is estrogen receptor (ER) degrader (PROTAC) [1]. It uses a cereblon-based binder to direct ER protein degradation. ARV471 is being investigated for potential to treat breast cancer.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 96.43
Molecular weight 723.38
XLogP 7.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCC(C(=O)N1)N1Cc2c(C1=O)ccc(c2)N1CCN(CC1)CC1CCN(CC1)c1ccc(cc1)[C@H]1[C@H](CCc2c1ccc(c2)O)c1ccccc1
Isomeric SMILES O=C1CCC(C(=O)N1)N1Cc2c(C1=O)ccc(c2)N1CCN(CC1)CC1CCN(CC1)c1ccc(cc1)[C@H]1[C@H](CCc2c1ccc(c2)O)c1ccccc1
InChI InChI=1S/C45H49N5O4/c51-37-12-15-39-33(27-37)8-13-38(31-4-2-1-3-5-31)43(39)32-6-9-35(10-7-32)48-20-18-30(19-21-48)28-47-22-24-49(25-23-47)36-11-14-40-34(26-36)29-50(45(40)54)41-16-17-42(52)46-44(41)53/h1-7,9-12,14-15,26-27,30,38,41,43,51H,8,13,16-25,28-29H2,(H,46,52,53)/t38-,41?,43+/m1/s1
InChI Key TZZDVPMABRWKIZ-MFTLXVFQSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
3-[6-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
Synonyms Click here for help
ARV-471 | compound 341 [WO2018102725A1]
Database Links Click here for help
GtoPdb PubChem SID 441604883
PubChem CID 134579471
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