General Information of the Compound
| Compound ID |
CP0435413
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-cyclohexylcarbamodithioate
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| Structure |
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| Formula |
C28H31FN6O2S2
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| Molecular Weight |
566.728
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| Canonical SMILES |
Fc1cnc(Nc2ccc(OCCSC(=S)NC3CCCCC3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C28H31FN6O2S2/c1-2-25(36)31-21-9-6-10-22(17-21)32-26-24(29)18-30-27(35-26)33-20-11-13-23(14-12-20)37-15-16-39-28(38)34-19-7-4-3-5-8-19/h2,6,9-14,17-19H,1,3-5,7-8,15-16H2,(H,31,36)(H,34,38)(H2,30,32,33,35)
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| InChIKey |
RMZMZSYMDNMICE-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