General Information of the Compound
| Compound ID |
CP0398014
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| Compound Name |
2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
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| Structure |
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| Formula |
C23H18F8N2O4S
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| Molecular Weight |
570.458
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| Canonical SMILES |
OC(c1ncc(s1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC2CC2)c1)(C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-4-1-13(10-17(16)36-14-2-3-14)15(9-12-5-7-33(35)8-6-12)18-11-32-19(38-18)21(34,22(26,27)28)23(29,30)31/h1,4-8,10-11,14-15,20,34H,2-3,9H2
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| InChIKey |
MAPDIHNVSBQMEP-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: PT01479, 3',5'-cyclic-AMP phosphodiesterase 4A
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2