General Information of the Compound
| Compound ID |
CP0009113
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| Compound Name |
US10717746, Example 82
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| Structure |
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| Formula |
C22H28ClN5O3
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| Molecular Weight |
445.951
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| Canonical SMILES |
CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3C(O)C(C)(C)Cc23)c(Cl)cn1
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| InChI |
InChI=1S/C22H28ClN5O3/c1-12(29)26-14-6-4-5-13(7-14)20(30)27-19-8-15(17(23)11-24-19)16-10-25-28-18(16)9-22(2,3)21(28)31/h8,10-11,13-14,21,31H,4-7,9H2,1-3H3,(H,26,29)(H,24,27,30)/t13-,14+,21?/m0/s1
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| InChIKey |
SLBMMPZICNYISW-MOUIRZPISA-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