EMA401   

GtoPdb Ligand ID: 8374

Synonyms: [S]-enantiomer of EMA400 [8] | [S]-enantiomer of PD-126,055
Compound class: Synthetic organic
Comment: 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].
2D Structure
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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 5.36
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc2c(c1OCc1ccccc1)CC(N(C2)C(=O)C(c1ccccc1)c1ccccc1)C(=O)O
Isomeric SMILES COc1ccc2c(c1OCc1ccccc1)C[C@H](N(C2)C(=O)C(c1ccccc1)c1ccccc1)C(=O)O
InChI InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
InChI Key GHBCIXGRCZIPNQ-MHZLTWQESA-N
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
GtoPdb PubChem SID 252166586
PubChem CID 9937291
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