General Information of the Compound
| Compound ID |
CP0534801
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| Compound Name |
US10028961, Compound 397
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| Structure |
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| Formula |
C21H20F6N6O
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| Molecular Weight |
486.42
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| Canonical SMILES |
CC(C)(O)CNc1nc(Nc2cc(F)cc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(C)(F)F
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| InChI |
InChI=1S/C21H20F6N6O/c1-19(2,34)10-28-17-31-16(14-5-4-6-15(30-14)20(3,23)24)32-18(33-17)29-13-8-11(21(25,26)27)7-12(22)9-13/h4-9,34H,10H2,1-3H3,(H2,28,29,31,32,33)
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| InChIKey |
ALWYCXBAKHGWLZ-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
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT03648, Isocitrate dehydrogenase [NADP], mitochondrial