General Information of the Compound
| Compound ID |
CP0388422
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| Compound Name |
3-[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]-2-methylpropanoic acid
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| Structure |
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| Formula |
C21H23NO2S
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| Molecular Weight |
353.487
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| Canonical SMILES |
CCc1ccccc1-c1cccc2sc(CNCC(C)C(O)=O)cc12
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| InChI |
InChI=1S/C21H23NO2S/c1-3-15-7-4-5-8-17(15)18-9-6-10-20-19(18)11-16(25-20)13-22-12-14(2)21(23)24/h4-11,14,22H,3,12-13H2,1-2H3,(H,23,24)
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| InChIKey |
NVUYHNVPVWAXFL-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