AMG-837   

GtoPdb Ligand ID: 6485

Synonyms: AMG 837 | AMG837
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 46.53
Molecular weight 438.14
XLogP 6.75
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC#CC(c1ccc(cc1)OCc1cccc(c1)c1ccc(cc1)C(F)(F)F)CC(=O)O
Isomeric SMILES CC#C[C@H](c1ccc(cc1)OCc1cccc(c1)c1ccc(cc1)C(F)(F)F)CC(=O)O
InChI InChI=1S/C26H21F3O3/c1-2-4-21(16-25(30)31)20-9-13-24(14-10-20)32-17-18-5-3-6-22(15-18)19-7-11-23(12-8-19)26(27,28)29/h3,5-15,21H,16-17H2,1H3,(H,30,31)/t21-/m0/s1
InChI Key ZOPNBMMVVZRSGH-NRFANRHFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3S)-3-[4-({3-[4-(trifluoromethyl)phenyl]phenyl}methoxy)phenyl]hex-4-ynoic acid
Synonyms
AMG 837 | AMG837
Database Links
CAS Registry No. 865231-46-5 (source: Scifinder)
ChEMBL Ligand CHEMBL1829173
GtoPdb PubChem SID 178103099
PubChem CID 46854655
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Tocris
AMG 837 hemicalcium salt
Cat. No. 6082