General Information of the Compound
| Compound ID |
CP0401769
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| Compound Name |
US10028961, Compound 259
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| Structure |
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| Formula |
C22H21F3N8O
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| Molecular Weight |
470.459
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| Canonical SMILES |
CC(C)(O)CNc1nc(Nc2ccnc(c2)C2(CC2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F
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| InChI |
InChI=1S/C22H21F3N8O/c1-20(2,34)12-28-18-31-17(14-4-3-5-15(30-14)22(23,24)25)32-19(33-18)29-13-6-9-27-16(10-13)21(11-26)7-8-21/h3-6,9-10,34H,7-8,12H2,1-2H3,(H2,27,28,29,31,32,33)
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| InChIKey |
VVOQXSMDMBLJHJ-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