General Information of the Compound
| Compound ID |
CP0507797
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| Compound Name |
3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]pyridin-3-yl]methylamino]propanoic acid
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| Structure |
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| Formula |
C25H30F3N3O3
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| Molecular Weight |
477.527
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| Canonical SMILES |
C\C(=N/OCc1ccc(C2CCCCC2)c(c1)C(F)(F)F)c1ccc(CNCCC(O)=O)cn1
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| InChI |
InChI=1S/C25H30F3N3O3/c1-17(23-10-8-19(15-30-23)14-29-12-11-24(32)33)31-34-16-18-7-9-21(20-5-3-2-4-6-20)22(13-18)25(26,27)28/h7-10,13,15,20,29H,2-6,11-12,14,16H2,1H3,(H,32,33)/b31-17+
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| InChIKey |
PAZFHMRKUCGGMT-KBVAKVRCSA-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