compound 66 [PMID: 36126387]   Click here for help

GtoPdb Ligand ID: 12524

Synonyms: LPA5 antagonist 1
Compound class: Synthetic organic
Comment: This compound (66) is a lysophosphatidic acid receptor 5 (LPA5) antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 84.38
Molecular weight 486.58
XLogP 2.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C#CC1CCN(CC1)C(=O)C2=CN(C3=CC4=C(C=C3)SC=C4C)C(=O)C5=C2C=C(C(=C5)OC)OC
Isomeric SMILES C(#C)C1CCN(CC1)C(=O)C2=CN(C(C3=CC(=C(C=C23)OC)OC)=O)C4=CC5=C(SC=C5C)C=C4
InChI InChI=1S/C28H26N2O4S/c1-5-18-8-10-29(11-9-18)27(31)23-15-30(19-6-7-26-20(12-19)17(2)16-35-26)28(32)22-14-25(34-4)24(33-3)13-21(22)23/h1,6-7,12-16,18H,8-11H2,2-4H3
InChI Key KNTSYYKDKFNRKN-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel