General Information of the Compound
| Compound ID |
CP0457100
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| Compound Name |
US8993586, 12
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| Structure |
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| Formula |
C22H28N6O3
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| Molecular Weight |
424.505
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| Canonical SMILES |
COC1=CC(=CC2NN=CC12)C(=O)N1CCC2(CC1)Cc1cnn(C(C)C)c1C(=O)N2
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| InChI |
InChI=1S/C22H28N6O3/c1-13(2)28-19-15(11-24-28)10-22(25-20(19)29)4-6-27(7-5-22)21(30)14-8-17-16(12-23-26-17)18(9-14)31-3/h8-9,11-13,16-17,26H,4-7,10H2,1-3H3,(H,25,29)
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| InChIKey |
FIXLLMQSYQWBGE-UHFFFAOYSA-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