EMA401

Ligand id: 8374

Name: EMA401

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 76.07
Molecular weight 507.2
XLogP 9.83
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Synonyms
[S]-enantiomer of EMA400 [8] | [S]-enantiomer of PD-126,055
Database Links
BindingDB Ligand 50282401
ChEMBL Ligand CHEMBL34124
PubChem CID 9937291
Search Google for chemical match using the InChIKey GHBCIXGRCZIPNQ-MHZLTWQESA-N
Search Google for chemicals with the same backbone GHBCIXGRCZIPNQ
Search UniChem for chemical match using the InChIKey GHBCIXGRCZIPNQ-MHZLTWQESA-N
Search UniChem for chemicals with the same backbone GHBCIXGRCZIPNQ
Comments
EMA401 is reported as a selective antagonist of the angiotensin type II receptor (AT2R) [5,8]. The compound is being assessed as a novel therapy for neuropathic pain [3].
Note that PubChem CID 23683656 refers to the potassium salt and that the sodium salt was used in [8].