General Information of the Compound
| Compound ID |
CP0448529
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| Compound Name |
2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol
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| Structure |
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| Formula |
C27H29F2NO4
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| Molecular Weight |
469.528
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| Canonical SMILES |
CC(C)(O)c1ccc(cc1)C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC2CCC2)c1
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| InChI |
InChI=1S/C27H29F2NO4/c1-27(2,31)21-9-6-19(7-10-21)23(16-18-12-14-30(32)15-13-18)20-8-11-24(34-26(28)29)25(17-20)33-22-4-3-5-22/h6-15,17,22-23,26,31H,3-5,16H2,1-2H3
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| InChIKey |
AVXCMHNTBOYIOT-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