prinaberel   

GtoPdb Ligand ID: 6700

Synonyms: ERB 041 | ERB-041 | PF-00913086
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.
2D Structure
Click here for structure editor
Physico-chemical Properties
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
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
Compound class Synthetic organic
International Nonproprietary Names
INN number INN
8771 prinaberel
Synonyms
ERB 041 | ERB-041 | PF-00913086
Database Links
CAS Registry No. 524684-52-4 (source: SciFinder)
ChEMBL Ligand CHEMBL450940
GtoPdb PubChem SID 178103311
PubChem CID 67011843
RCSB PDB Ligand 41, 041
Search Google for chemical match using the InChIKey MQIMZDXIAHJKQP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MQIMZDXIAHJKQP
Search PubMed clinical trials prinaberel
Search PubMed titles prinaberel
Search PubMed titles/abstracts prinaberel
Search UniChem for chemical match using the InChIKey MQIMZDXIAHJKQP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone MQIMZDXIAHJKQP
Wikipedia Prinaberel