H2L5186303   Click here for help

GtoPdb Ligand ID: 6579

Synonyms: compound 4 [PMID: 19800804]
Compound class: Synthetic organic
Comment: H2L5186303 is a potent and selective LPA2 receptor antagonist [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 110.8
Molecular weight 456.13
XLogP 2.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=CC=CC(=O)Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)NC(=O)C=CC=O
Isomeric SMILES O=C/C=C\C(=O)Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)NC(=O)/C=C\C=O
InChI InChI=1S/C26H20N2O6/c29-16-2-6-25(31)27-19-8-12-21(13-9-19)33-23-4-1-5-24(18-23)34-22-14-10-20(11-15-22)28-26(32)7-3-17-30/h1-18H,(H,27,31)(H,28,32)/b6-2-,7-3-
InChI Key BFNFDDZOFCRJTI-PORYWJCVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-4-oxo-N-[4-[3-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenoxy]phenoxy]phenyl]but-2-enamide
Synonyms Click here for help
compound 4 [PMID: 19800804]
Database Links Click here for help
CAS Registry No. 139262-76-3 (source: SciFinder)
GtoPdb PubChem SID 178103193
PubChem CID 73755226
Search Google for chemical match using the InChIKey BFNFDDZOFCRJTI-PORYWJCVSA-N
Search Google for chemicals with the same backbone BFNFDDZOFCRJTI
Search UniChem for chemical match using the InChIKey BFNFDDZOFCRJTI-PORYWJCVSA-N
Search UniChem for chemicals with the same backbone BFNFDDZOFCRJTI