prinaberel   Click here for help

GtoPdb Ligand ID: 6700

Synonyms: ERB 041 | ERB-041 | PF-00913086
PDB Ligand
Compound class: Synthetic organic
Comment: Prinaberel is an estrogen receptor beta (ERβ) agonist, with potential gynecological uses and antiinflammatory action [1-3].

The structure shown here matches that in the INN document for prinaberel, and as in the ChEMBL entry provided above. However, alternative tautomers are represented elsewhere including CID 5326893.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 66.49
Molecular weight 271.06
XLogP 3.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=Cc1cc(O)cc2c1oc(n2)c1ccc(c(c1)F)O
Isomeric SMILES C=Cc1cc(O)cc2c1oc(n2)c1ccc(c(c1)F)O
InChI InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
InChI Key MQIMZDXIAHJKQP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
8771 prinaberel
Synonyms Click here for help
ERB 041 | ERB-041 | PF-00913086
Database Links Click here for help
CAS Registry No. 524684-52-4 (source: SciFinder)
ChEMBL Ligand CHEMBL450940
GtoPdb PubChem SID 178103311
PubChem CID 67011843
RCSB PDB Ligand 41, 041
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Wikipedia Prinaberel