General Information of the Compound
| Compound ID |
CP0564519
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| Compound Name |
1-(2-ethoxy-3,6-dimethylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
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| Structure |
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| Formula |
C21H24F3N7O2
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| Molecular Weight |
463.464
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| Canonical SMILES |
CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(nn2)-c2cn(C)nc2C(F)(F)F)c1C
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| InChI |
InChI=1S/C21H24F3N7O2/c1-6-33-19-13(4)16(8-12(3)26-19)27-20(32)25-9-14-7-11(2)17(29-28-14)15-10-31(5)30-18(15)21(22,23)24/h7-8,10H,6,9H2,1-5H3,(H2,25,26,27,32)
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| InChIKey |
RWIHAGIHMCWNEH-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: PT01837, Sphingosine 1-phosphate receptor 2