General Information of the Compound
| Compound ID |
CP0033254
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| Compound Name |
4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C32H28Cl2F3N7O6
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| Molecular Weight |
734.519
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| Canonical SMILES |
OC(=O)C(F)(F)F.CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
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| InChI |
InChI=1S/C30H27Cl2N7O4.C2HF3O2/c1-39(2)15-5-10-25(40)34-21-7-3-6-18(16-21)28(41)35-19-11-13-20(14-12-19)36-30(43)27-24(17-33-38-27)37-29(42)26-22(31)8-4-9-23(26)32;3-2(4,5)1(6)7/h3-14,16-17H,15H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,36,43)(H,37,42);(H,6,7)/b10-5+;
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| InChIKey |
NAGPRCAXXKTFSA-OAZHBLANSA-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