General Information of the Compound
| Compound ID |
CP0477105
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| Compound Name |
US10028961, Compound 364
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| Structure |
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| Formula |
C23H16ClF6N7
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| Molecular Weight |
539.871
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| Canonical SMILES |
C[C@@H](Nc1nc(Nc2ccnc(c2)-c2ccc(Cl)cc2)nc(n1)-c1cccc(n1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C23H16ClF6N7/c1-12(22(25,26)27)32-20-35-19(16-3-2-4-18(34-16)23(28,29)30)36-21(37-20)33-15-9-10-31-17(11-15)13-5-7-14(24)8-6-13/h2-12H,1H3,(H2,31,32,33,35,36,37)/t12-/m1/s1
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| InChIKey |
IETQZYOXYCRTPQ-GFCCVEGCSA-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