General Information of the Compound
| Compound ID |
CP0499707
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| Compound Name |
US9314468, Table 7, Compound 127
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| Structure |
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| Formula |
C35H45N7O2
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| Molecular Weight |
595.792
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| Canonical SMILES |
O=C(Cn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc34)c12)NC1CCOCC1
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| InChI |
InChI=1S/C35H45N7O2/c43-33(39-27-12-22-44-23-13-27)25-42-31-9-2-1-8-28(31)29-11-15-37-30(35(29)42)24-41(19-5-18-40-20-16-36-17-21-40)32-10-3-6-26-7-4-14-38-34(26)32/h1-2,4,7-9,11,14-15,27,32,36H,3,5-6,10,12-13,16-25H2,(H,39,43)/t32-/m0/s1
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| InChIKey |
SXOHHHOAPGKUHV-YTTGMZPUSA-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