General Information of the Compound
| Compound ID |
CP0471533
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| Compound Name |
US10028961, Compound 28
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| Structure |
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| Formula |
C22H22F4N6
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| Molecular Weight |
446.452
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| Canonical SMILES |
C[C@@H](Nc1nc(NC(C)c2cccc(F)c2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
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| InChI |
InChI=1S/C22H22F4N6/c1-12(14-9-10-14)27-20-30-19(17-7-4-8-18(29-17)22(24,25)26)31-21(32-20)28-13(2)15-5-3-6-16(23)11-15/h3-8,11-14H,9-10H2,1-2H3,(H2,27,28,30,31,32)/t12-,13?/m1/s1
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| InChIKey |
JYVZJECTMOHVFX-PZORYLMUSA-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