ONO-AE2-227   Click here for help

GtoPdb Ligand ID: 5824

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 66.4
Molecular weight 409.17
XLogP 5.66
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C(c1cccc2c1cccc2)C)Nc1ccccc1Cc1ccccc1C(=O)O
Isomeric SMILES O=C(C(c1cccc2c1cccc2)C)Nc1ccccc1Cc1ccccc1C(=O)O
InChI InChI=1S/C27H23NO3/c1-18(22-15-8-12-19-9-2-5-13-23(19)22)26(29)28-25-16-7-4-11-21(25)17-20-10-3-6-14-24(20)27(30)31/h2-16,18H,17H2,1H3,(H,28,29)(H,30,31)
InChI Key BLJLWFKNTKAUDA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzoic acid
Database Links Click here for help
Specialist databases
GPCRdb Ligand ONO-AE2-227
Other databases
CAS Registry No. 357605-73-3
ChEMBL Ligand CHEMBL3260772
GtoPdb PubChem SID 178102449
PubChem CID 5311232
Search Google for chemical match using the InChIKey BLJLWFKNTKAUDA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BLJLWFKNTKAUDA
UniChem Compound Search for chemical match using the InChIKey BLJLWFKNTKAUDA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BLJLWFKNTKAUDA-UHFFFAOYSA-N