General Information of the Compound
| Compound ID |
CP0478376
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| Compound Name |
3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid
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| Structure |
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| Formula |
C24H29F3N2O3S
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| Molecular Weight |
482.568
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| Canonical SMILES |
C\C(=N/OCc1ccc(C2CCCCC2)c(c1)C(F)(F)F)c1ccc(CNCCC(O)=O)s1
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| InChI |
InChI=1S/C24H29F3N2O3S/c1-16(22-10-8-19(33-22)14-28-12-11-23(30)31)29-32-15-17-7-9-20(18-5-3-2-4-6-18)21(13-17)24(25,26)27/h7-10,13,18,28H,2-6,11-12,14-15H2,1H3,(H,30,31)/b29-16+
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| InChIKey |
SZEYBQSQIVXQHL-MUFRIFMGSA-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