General Information of the Compound
| Compound ID |
CP0412686
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| Compound Name |
US10028961, Compound 360
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| Structure |
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| Formula |
C21H18F7N7
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| Molecular Weight |
501.41
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| Canonical SMILES |
CC(F)(F)c1cc(Nc2nc(N[C@H]3CCC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)ccn1
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| InChI |
InChI=1S/C21H18F7N7/c1-19(22,23)15-9-11(6-8-29-15)30-17-33-16(13-3-2-4-14(32-13)21(26,27)28)34-18(35-17)31-12-5-7-20(24,25)10-12/h2-4,6,8-9,12H,5,7,10H2,1H3,(H2,29,30,31,33,34,35)/t12-/m0/s1
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| InChIKey |
RJZGABPOSOZJRY-LBPRGKRZSA-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT03648, Isocitrate dehydrogenase [NADP], mitochondrial