General Information of the Compound
| Compound ID |
CP0450646
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| Compound Name |
US10028961, Compound 352
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| Structure |
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| Formula |
C21H16F6N8
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| Molecular Weight |
494.403
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| Canonical SMILES |
C[C@@H](Nc1nc(Nc2ccnc(c2)C2(CC2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C21H16F6N8/c1-11(20(22,23)24)30-17-33-16(13-3-2-4-14(32-13)21(25,26)27)34-18(35-17)31-12-5-8-29-15(9-12)19(10-28)6-7-19/h2-5,8-9,11H,6-7H2,1H3,(H2,29,30,31,33,34,35)/t11-/m1/s1
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| InChIKey |
HJCRKYCQHOQKKS-LLVKDONJSA-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