General Information of the Compound
| Compound ID |
CP0509862
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| Compound Name |
3-[(2-Chloro-4-trifluoromethyl-pyrimidine-5-carbonyl)-amino]-5-trifluoromethyl-benzoic acid octyl ester
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| Structure |
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| Formula |
C22H22ClF6N3O3
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| Molecular Weight |
525.877
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| Canonical SMILES |
CCCCCCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(c1)C(F)(F)F
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| InChI |
InChI=1S/C22H22ClF6N3O3/c1-2-3-4-5-6-7-8-35-19(34)13-9-14(21(24,25)26)11-15(10-13)31-18(33)16-12-30-20(23)32-17(16)22(27,28)29/h9-12H,2-8H2,1H3,(H,31,33)
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| InChIKey |
GGQDFJNNPVHTIK-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: PT06058, Cyclic AMP-dependent transcription factor ATF-1
Protein ID: PT01630, Nuclear factor NF-kappa-B p105 subunit