General Information of the Compound
| Compound ID |
CP0450639
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| Compound Name |
US10028961, Compound 20
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| Structure |
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| Formula |
C22H23F3N6
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| Molecular Weight |
428.462
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| Canonical SMILES |
C[C@@H](Nc1nc(N[C@@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
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| InChI |
InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14+/m0/s1
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| InChIKey |
YJZZCQZAKQBAMU-UONOGXRCSA-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