General Information of the Compound
| Compound ID |
CP0413525
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| Compound Name |
US9314468, Table 7, Compound 46
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| Structure |
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| Formula |
C27H30N4O2
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| Molecular Weight |
442.563
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| Canonical SMILES |
CC(C)(C)OC(=O)Cn1c2ccccc2c2ccnc(CN[C@H]3CCCc4cccnc34)c12
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| InChI |
InChI=1S/C27H30N4O2/c1-27(2,3)33-24(32)17-31-23-12-5-4-10-19(23)20-13-15-28-22(26(20)31)16-30-21-11-6-8-18-9-7-14-29-25(18)21/h4-5,7,9-10,12-15,21,30H,6,8,11,16-17H2,1-3H3/t21-/m0/s1
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| InChIKey |
PKCQUNGFEWNMCR-NRFANRHFSA-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