General Information of the Compound
| Compound ID |
CP0450963
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| Compound Name |
US10028961, Compound 75
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| Structure |
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| Formula |
C18H23F3N6O
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| Molecular Weight |
396.417
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| Canonical SMILES |
CC(C)CNc1nc(NC2CCOCC2)nc(n1)-c1cccc(n1)C(F)(F)F
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| InChI |
InChI=1S/C18H23F3N6O/c1-11(2)10-22-16-25-15(13-4-3-5-14(24-13)18(19,20)21)26-17(27-16)23-12-6-8-28-9-7-12/h3-5,11-12H,6-10H2,1-2H3,(H2,22,23,25,26,27)
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| InChIKey |
HMYVTKZZQWQDGE-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