ONO-9910539   Click here for help

GtoPdb Ligand ID: 8590

Synonyms: ON9
PDB Ligand
Compound class: Synthetic organic
Comment: ONO-9910539 is an antagonist of the lysophosphatidic acid receptor 1 (LPA1) [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 14
Topological polar surface area 124.29
Molecular weight 563.25
XLogP 4.51
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COC(=O)c1cn(cc1CCC(=O)O)CC(C(c1cc(OC)c(c(c1)OC)C(=O)C)O)CC1Cc2c(C1)cccc2
Isomeric SMILES COC(=O)c1cn(cc1CCC(=O)O)C[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)C(=O)C)O)CC1Cc2c(C1)cccc2
InChI InChI=1S/C32H37NO8/c1-19(34)30-27(39-2)14-24(15-28(30)40-3)31(37)25(13-20-11-21-7-5-6-8-22(21)12-20)17-33-16-23(9-10-29(35)36)26(18-33)32(38)41-4/h5-8,14-16,18,20,25,31,37H,9-13,17H2,1-4H3,(H,35,36)/t25-,31+/m0/s1
InChI Key URHZQBASTULQKJ-VVFBEHOQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-methoxycarbonylpyrrol-3-yl]propanoic acid
Synonyms Click here for help
ON9
Database Links Click here for help
GtoPdb PubChem SID 252166791
PubChem CID 91799237
RCSB PDB Ligand ON9
Search Google for chemical match using the InChIKey URHZQBASTULQKJ-VVFBEHOQSA-N
Search Google for chemicals with the same backbone URHZQBASTULQKJ
Search UniChem for chemical match using the InChIKey URHZQBASTULQKJ-VVFBEHOQSA-N
Search UniChem for chemicals with the same backbone URHZQBASTULQKJ
SynPHARM 82427 (in complex with LPA1 receptor)