General Information of the Compound
| Compound ID |
CP0176111
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| Compound Name |
5-[[5-chloro-4-[3-(cyanomethyl)phenyl]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzoic acid
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| Structure |
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| Formula |
C24H23ClN6O2
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| Molecular Weight |
462.941
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)cc1C(O)=O
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| InChI |
InChI=1S/C24H23ClN6O2/c1-30-9-11-31(12-10-30)21-6-5-18(14-19(21)23(32)33)28-24-27-15-20(25)22(29-24)17-4-2-3-16(13-17)7-8-26/h2-6,13-15H,7,9-12H2,1H3,(H,32,33)(H,27,28,29)
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| InChIKey |
XQKDYHDILSOXNK-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