General Information of the Compound
| Compound ID |
CP0417590
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| Compound Name |
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C28H33F3N2O3
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| Molecular Weight |
502.577
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| Canonical SMILES |
C\C(=N/OCc1ccc(C2CCCCC2)c(c1)C(F)(F)F)c1ccc(CN2CC(C2)C(O)=O)c(C)c1
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| InChI |
InChI=1S/C28H33F3N2O3/c1-18-12-22(9-10-23(18)14-33-15-24(16-33)27(34)35)19(2)32-36-17-20-8-11-25(21-6-4-3-5-7-21)26(13-20)28(29,30)31/h8-13,21,24H,3-7,14-17H2,1-2H3,(H,34,35)/b32-19+
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| InChIKey |
GCWXAXRCSPZYSS-BIZUNTBRSA-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3