General Information of the Compound
| Compound ID |
CP0416499
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| Compound Name |
6-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
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| Structure |
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| Formula |
C25H19F3N2O3
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| Molecular Weight |
452.432
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| Canonical SMILES |
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(c2)C(F)(F)F)c(=O)c2cc(CO)ccc12
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| InChI |
InChI=1S/C25H19F3N2O3/c1-30-13-20(23(32)19-11-15(14-31)7-10-22(19)30)24(33)29-17-8-9-18(16-5-3-2-4-6-16)21(12-17)25(26,27)28/h2-13,31H,14H2,1H3,(H,29,33)
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| InChIKey |
ZRYHHBOQEQWGCT-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3