General Information of the Compound
| Compound ID |
CP0387380
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| Compound Name |
US10028961, Compound 404
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| Structure |
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| Formula |
C13H11F9N6S
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| Molecular Weight |
454.322
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| Canonical SMILES |
CC(Nc1nc(NC(C)C(F)(F)F)nc(n1)-c1nc(cs1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C13H11F9N6S/c1-4(11(14,15)16)23-9-26-7(8-25-6(3-29-8)13(20,21)22)27-10(28-9)24-5(2)12(17,18)19/h3-5H,1-2H3,(H2,23,24,26,27,28)
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| InChIKey |
HMRKPTGJADCEIY-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
Cell-based Assay
Protein ID: PT03648, Isocitrate dehydrogenase [NADP], mitochondrial