General Information of the Compound
| Compound ID |
CP0394780
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| Compound Name |
US10028961, Compound 402
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| Structure |
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| Formula |
C17H18F6N6S
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| Molecular Weight |
452.428
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| Canonical SMILES |
FC(F)c1csc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
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| InChI |
InChI=1S/C17H18F6N6S/c18-11(19)10-7-30-13(26-10)12-27-14(24-8-1-3-16(20,21)5-8)29-15(28-12)25-9-2-4-17(22,23)6-9/h7-9,11H,1-6H2,(H2,24,25,27,28,29)
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| InChIKey |
VSPSEEIARINUPO-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