General Information of the Compound
| Compound ID |
CP0387420
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| Compound Name |
US10028961, Compound 227
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| Structure |
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| Formula |
C22H22F5N9
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| Molecular Weight |
507.471
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| Canonical SMILES |
FC(F)(F)c1cccc(n1)-c1nc(NC2CCN(C2)c2ncccn2)nc(NC2CCC(F)(F)C2)n1
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| InChI |
InChI=1S/C22H22F5N9/c23-21(24)7-5-13(11-21)30-18-33-17(15-3-1-4-16(32-15)22(25,26)27)34-19(35-18)31-14-6-10-36(12-14)20-28-8-2-9-29-20/h1-4,8-9,13-14H,5-7,10-12H2,(H2,30,31,33,34,35)
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| InChIKey |
YPXQHURHYKDPKF-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