ONO-3080573   Click here for help

GtoPdb Ligand ID: 8588

Synonyms: ON3
PDB Ligand
Compound class: Synthetic organic
Comment: ONO-3080573 is an antagonist of the lysophosphatidic acid receptor 1 (LPAR1) [1].
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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 11
Topological polar surface area 94.45
Molecular weight 518.23
XLogP 4.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(cc(c1C)OC)C(C(OC1Cc2c(C1)cccc2)COc1ccc(cc1)C1(CC1)C(=O)O)O
Isomeric SMILES COc1cc(cc(c1C)OC)[C@H]([C@@H](OC1Cc2c(C1)cccc2)COc1ccc(cc1)C1(CC1)C(=O)O)O
InChI InChI=1S/C31H34O7/c1-19-26(35-2)16-22(17-27(19)36-3)29(32)28(38-25-14-20-6-4-5-7-21(20)15-25)18-37-24-10-8-23(9-11-24)31(12-13-31)30(33)34/h4-11,16-17,25,28-29,32H,12-15,18H2,1-3H3,(H,33,34)/t28-,29+/m0/s1
InChI Key FVESDCZDESZGHA-URLMMPGGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropoxy]phenyl]cyclopropane-1-carboxylic acid
Synonyms Click here for help
ON3
Database Links Click here for help
GtoPdb PubChem SID 252166789
PubChem CID 91799238
RCSB PDB Ligand ON3
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SynPHARM 82425 (in complex with LPA1 receptor)