WAY200070   Click here for help

GtoPdb Ligand ID: 4052

Synonyms: WAY 200070 | WAY-200070
Compound class: Synthetic organic
Comment: WAY200070 is an estrogen receptor β (ERβ) selective agonist (68-fold selective over ERα) [1-2]. It displays antianxiolytic and antidepressive effects in vivo [2].
The PubChem CID above represents an alternative tautomer which is an intermediate of the equilibrium shift between phenol and phenolate undergone by the phenol group.
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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 1
Topological polar surface area 66.49
Molecular weight 304.97
XLogP 3.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(cc1)c1oc2c(n1)cc(cc2Br)O
Isomeric SMILES Oc1ccc(cc1)c1oc2c(n1)cc(cc2Br)O
InChI InChI=1S/C13H8BrNO3/c14-10-5-9(17)6-11-12(10)18-13(15-11)7-1-3-8(16)4-2-7/h1-6,16-17H
InChI Key BAAILVWEAXFTSF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(7-bromo-5-hydroxy-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,5-dien-1-one
Synonyms Click here for help
WAY 200070 | WAY-200070
Database Links Click here for help
CAS Registry No. 440122-66-7 (source: Scifinder)
ChEMBL Ligand CHEMBL188528
GtoPdb PubChem SID 178100876
PubChem CID 9861330
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Tocris
WAY 200070
Cat. No. 3366