General Information of the Compound
| Compound ID |
CP0559905
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| Compound Name |
US9314468, Table 7, Compound 146
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| Structure |
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| Formula |
C31H40N6O
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| Molecular Weight |
512.702
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| Canonical SMILES |
COCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc34)c12
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| InChI |
InChI=1S/C31H40N6O/c1-38-22-21-37-28-10-3-2-9-25(28)26-12-14-33-27(31(26)37)23-36(18-6-17-35-19-15-32-16-20-35)29-11-4-7-24-8-5-13-34-30(24)29/h2-3,5,8-10,12-14,29,32H,4,6-7,11,15-23H2,1H3/t29-/m0/s1
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| InChIKey |
HBVFWULQULOZOQ-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