General Information of the Compound
| Compound ID |
CP0013491
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| Compound Name |
US10717746, Example 78
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| Structure |
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| Formula |
C21H26ClN5O3
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| Molecular Weight |
431.924
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| Canonical SMILES |
CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3C(O)CCCc23)c(Cl)cn1
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| InChI |
InChI=1S/C21H26ClN5O3/c1-12(28)25-14-5-2-4-13(8-14)21(30)26-19-9-15(17(22)11-23-19)16-10-24-27-18(16)6-3-7-20(27)29/h9-11,13-14,20,29H,2-8H2,1H3,(H,25,28)(H,23,26,30)/t13-,14+,20?/m0/s1
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| InChIKey |
BRQSWVAJJNFGEP-IODPJOFQSA-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