General Information of the Compound
| Compound ID |
CP0446225
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| Compound Name |
US10028961, Compound 398
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| Structure |
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| Formula |
C21H20F3N7O
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| Molecular Weight |
443.433
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| Canonical SMILES |
CC(C)(O)CNc1nc(Nc2cc(F)cc(c2)C#N)nc(n1)-c1cccc(n1)C(C)(F)F
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| InChI |
InChI=1S/C21H20F3N7O/c1-20(2,32)11-26-18-29-17(15-5-4-6-16(28-15)21(3,23)24)30-19(31-18)27-14-8-12(10-25)7-13(22)9-14/h4-9,32H,11H2,1-3H3,(H2,26,27,29,30,31)
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| InChIKey |
VGNMNCNZHVXSEG-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