ONO-9780307   Click here for help

GtoPdb Ligand ID: 8589

Synonyms: ON7 | ONO9780307
PDB Ligand
Compound class: Synthetic organic
Comment: ONO-9780307 is an antagonist of the lysophosphatidic acid receptor 1 (LPA1) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 107.22
Molecular weight 521.24
XLogP 4.69
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)c1cn(cc1CC(=O)O)CC(C(c1cc(OC)c(c(c1)OC)C)O)CC1Cc2c(C1)cccc2
Isomeric SMILES COC(=O)c1cn(cc1CC(=O)O)C[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)C)O)CC1Cc2c(C1)cccc2
InChI InChI=1S/C30H35NO7/c1-18-26(36-2)12-22(13-27(18)37-3)29(34)24(11-19-9-20-7-5-6-8-21(20)10-19)16-31-15-23(14-28(32)33)25(17-31)30(35)38-4/h5-8,12-13,15,17,19,24,29,34H,9-11,14,16H2,1-4H3,(H,32,33)/t24-,29+/m0/s1
InChI Key PMPFDANPLYTSTM-PWUYWRBVSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-methoxycarbonylpyrrol-3-yl]acetic acid
Synonyms Click here for help
ON7 | ONO9780307
Database Links Click here for help
GtoPdb PubChem SID 252166790
PubChem CID 11785732
RCSB PDB Ligand ON7
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SynPHARM 82426 (in complex with LPA1 receptor)