GW7845   

GtoPdb Ligand ID: 2704

Synonyms: GW 7845 | GW-7845
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 110.89
Molecular weight 500.19
XLogP 5.51
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES COC(=O)c1ccccc1NC(C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
Isomeric SMILES COC(=O)c1ccccc1N[C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChI InChI=1S/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)/t26-/m0/s1
InChI Key KEGOAFNIGUBYHZ-SANMLTNESA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-[(2-methoxycarbonylphenyl)amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
Synonyms
GW 7845 | GW-7845
Database Links
BindingDB Ligand 50085046
CAS Registry No. 196809-22-0 (source: Scifinder)
ChEMBL Ligand CHEMBL106666
GtoPdb PubChem SID 135650340
NURSA Ligand 10.1621/M4BWLK6YNY
PubChem CID 9870584
Search Google for chemical match using the InChIKey KEGOAFNIGUBYHZ-SANMLTNESA-N
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Search UniChem for chemical match using the InChIKey KEGOAFNIGUBYHZ-SANMLTNESA-N
Search UniChem for chemicals with the same backbone KEGOAFNIGUBYHZ