General Information of the Compound
| Compound ID |
CP0957259
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| Compound Name |
(E)-3-(6-Acetylamino-pyridin-3-yl)-N-({[2,4-dichloro-3-(4-dimethylamino-2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-acrylamide; Trihydrochloride
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| Structure |
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| Formula |
C32H33Cl3N6O4
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| Molecular Weight |
672.013
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| Canonical SMILES |
CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cn1.Cl
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| InChI |
InChI=1S/C32H32Cl2N6O4.ClH/c1-19-15-26(39(3)4)22-7-6-8-27(32(22)37-19)44-18-23-24(33)11-12-25(31(23)34)40(5)30(43)17-36-29(42)14-10-21-9-13-28(35-16-21)38-20(2)41;/h6-16H,17-18H2,1-5H3,(H,36,42)(H,35,38,41);1H/b14-10+;
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| InChIKey |
SNLUTTCKFWIZSY-KMZJGFRYSA-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