General Information of the Compound
| Compound ID |
CP0454688
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| Compound Name |
N-[4-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]methyl]pyridin-3-yl]-N-prop-2-enylmethanesulfonamide
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| Structure |
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| Formula |
C26H29BrF3N7O3S
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| Molecular Weight |
656.529
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| Canonical SMILES |
CN(Cc1ccncc1N(CC=C)S(C)(=O)=O)c1nc(Nc2ccc(N3CCOCC3)c(Br)c2)ncc1C(F)(F)F
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| InChI |
InChI=1S/C26H29BrF3N7O3S/c1-4-9-37(41(3,38)39)23-16-31-8-7-18(23)17-35(2)24-20(26(28,29)30)15-32-25(34-24)33-19-5-6-22(21(27)14-19)36-10-12-40-13-11-36/h4-8,14-16H,1,9-13,17H2,2-3H3,(H,32,33,34)
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| InChIKey |
NBNLWEDCHCWEGP-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: PT01141, Focal adhesion kinase 1
Protein ID: PT01098, Protein-tyrosine kinase 2-beta