General Information of the Compound
| Compound ID |
CP0412025
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| Compound Name |
US10028961, Compound 137
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| Structure |
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| Formula |
C23H19F5N8
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| Molecular Weight |
502.451
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| Canonical SMILES |
FC(F)(F)c1cccc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1
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| InChI |
InChI=1S/C23H19F5N8/c24-22(25)6-4-14(11-22)32-20-35-18(15-2-1-3-16(33-15)23(26,27)28)34-19(36-20)31-13-5-9-30-17(10-13)21(12-29)7-8-21/h1-3,5,9-10,14H,4,6-8,11H2,(H2,30,31,32,34,35,36)/t14-/m1/s1
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| InChIKey |
FQOVWGJWJAOWBO-CQSZACIVSA-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