General Information of the Compound
| Compound ID |
CP0505506
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| Compound Name |
3-[[4-[(E)-N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
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| Structure |
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| Formula |
C25H29F3N2O3
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| Molecular Weight |
462.512
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| Canonical SMILES |
C\C(=N/OCc1ccc(C2CCCC2)c(c1)C(F)(F)F)c1ccc(CNCCC(O)=O)cc1
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| InChI |
InChI=1S/C25H29F3N2O3/c1-17(20-9-6-18(7-10-20)15-29-13-12-24(31)32)30-33-16-19-8-11-22(21-4-2-3-5-21)23(14-19)25(26,27)28/h6-11,14,21,29H,2-5,12-13,15-16H2,1H3,(H,31,32)/b30-17+
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| InChIKey |
PFGNHNIYZIZTRN-OCSSWDANSA-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