General Information of the Compound
| Compound ID |
CP0381089
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| Compound Name |
5-[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]pentanoic acid
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| Structure |
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| Formula |
C22H25NO2S
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| Molecular Weight |
367.514
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| Canonical SMILES |
CCc1ccccc1-c1cccc2sc(CNCCCCC(O)=O)cc12
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| InChI |
InChI=1S/C22H25NO2S/c1-2-16-8-3-4-9-18(16)19-10-7-11-21-20(19)14-17(26-21)15-23-13-6-5-12-22(24)25/h3-4,7-11,14,23H,2,5-6,12-13,15H2,1H3,(H,24,25)
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| InChIKey |
YXAAIEGNYITBQQ-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: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5