General Information of the Compound
| Compound ID |
CP0103729
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| Compound Name |
N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]methyl]phenyl]methyl]-2,4-dihydroxybenzamide
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| Structure |
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| Formula |
C28H23ClF2N4O4
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| Molecular Weight |
552.965
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| Canonical SMILES |
Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CNC(=O)C(F)F)cc1)C(=O)c1ccc(O)cc1O
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| InChI |
InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)
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| InChIKey |
LCGNLQSOSJFLKR-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: PT01423, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000048 | PC-3 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 26200 nM
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