General Information of the Compound
| Compound ID |
CP0551144
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| Compound Name |
US8952150, 53
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| Structure |
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| Formula |
C29H31N9O3
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| Molecular Weight |
553.627
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| Canonical SMILES |
O=C(NCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc3cn[nH]c3c2)n1)c1ccccc1
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| InChI |
InChI=1S/C29H31N9O3/c39-26(21-7-3-1-4-8-21)30-13-15-40-17-18-41-16-14-31-27-35-28(33-23-9-5-2-6-10-23)37-29(36-27)34-24-12-11-22-20-32-38-25(22)19-24/h1-12,19-20H,13-18H2,(H,30,39)(H,32,38)(H3,31,33,34,35,36,37)
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| InChIKey |
SFSFARVRWZAKTG-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