General Information of the Compound
| Compound ID |
CP0233368
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| Compound Name |
3-(4-(4-((1-(2-chlorophenyl)ethoxy)carbonyl)-3-methylisoxazol-5-yl)benzylthio)propanoic acid
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| Synonyms |
Ki16425
SCHEMBL13385834
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| Structure |
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| Formula |
C23H23ClN2O5S
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| Molecular Weight |
474.966
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| Canonical SMILES |
CC(OC(=O)Nc1c(C)noc1-c1ccc(CSCCC(O)=O)cc1)c1ccccc1Cl
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| InChI |
InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
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| InChIKey |
LLIFMNUXGDHTRO-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03925, Lysophosphatidic acid receptor 1
Protein ID: PT02824, Lysophosphatidic acid receptor 3
Clinical Information about the Compound