General Information of the Compound
| Compound ID |
CP0918672
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| Compound Name |
3-(2-bromo-phenylamino)-4-[4-fluoro-2-hydroxy-3-(4-methyl-piperazine-1-sulfonyl)-phenylamino]-cyclobut-3-ene-1,2-dione trifluoro-acetic acid salt
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| Structure |
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| Formula |
C23H21BrF4N4O7S
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| Molecular Weight |
653.405
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| Canonical SMILES |
CN1CCN(S(=O)(=O)c2c(F)ccc(Nc3c(Nc4ccccc4Br)c(=O)c3=O)c2O)CC1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C21H20BrFN4O5S.C2HF3O2/c1-26-8-10-27(11-9-26)33(31,32)21-13(23)6-7-15(18(21)28)25-17-16(19(29)20(17)30)24-14-5-3-2-4-12(14)22;3-2(4,5)1(6)7/h2-7,24-25,28H,8-11H2,1H3;(H,6,7)
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| InChIKey |
PTLUCUPEZOHNOM-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