General Information of the Compound
| Compound ID |
CP0556537
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| Compound Name |
US9314468, Table 7, Compound 96
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| Structure |
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| Formula |
C31H34N6
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| Molecular Weight |
490.655
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| Canonical SMILES |
NCCCCN(Cc1nccc2c3ccccc3n(Cc3ccncc3)c12)[C@H]1CCCc2cccnc12
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| InChI |
InChI=1S/C31H34N6/c32-15-3-4-20-36(29-11-5-7-24-8-6-16-35-30(24)29)22-27-31-26(14-19-34-27)25-9-1-2-10-28(25)37(31)21-23-12-17-33-18-13-23/h1-2,6,8-10,12-14,16-19,29H,3-5,7,11,15,20-22,32H2/t29-/m0/s1
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| InChIKey |
MWFBWKCYDSLOFC-LJAQVGFWSA-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