General Information of the Compound
| Compound ID |
CP0471266
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| Compound Name |
1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)pyridin-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 |
C21H21F6N7O3
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| Molecular Weight |
533.433
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| Canonical SMILES |
Cc1cc(CNC(=O)Nc2cc(nc(OCCO)c2C)C(F)(F)F)nnc1-c1cn(C)nc1C(F)(F)F
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| InChI |
InChI=1S/C21H21F6N7O3/c1-10-6-12(31-32-16(10)13-9-34(3)33-17(13)21(25,26)27)8-28-19(36)29-14-7-15(20(22,23)24)30-18(11(14)2)37-5-4-35/h6-7,9,35H,4-5,8H2,1-3H3,(H2,28,29,30,36)
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| InChIKey |
HCFGOGOVSUWZQW-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