General Information of the Compound
| Compound ID |
CP0564084
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| Compound Name |
US9314468, Table 7, Compound 55
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| Structure |
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| Formula |
C27H31N5O2
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| Molecular Weight |
457.578
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| Canonical SMILES |
NCCCCN(Cc1cc2c(cn1)n(CC(O)=O)c1ccccc21)[C@H]1CCCc2cccnc12
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| InChI |
InChI=1S/C27H31N5O2/c28-12-3-4-14-31(24-11-5-7-19-8-6-13-29-27(19)24)17-20-15-22-21-9-1-2-10-23(21)32(18-26(33)34)25(22)16-30-20/h1-2,6,8-10,13,15-16,24H,3-5,7,11-12,14,17-18,28H2,(H,33,34)/t24-/m0/s1
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| InChIKey |
REKOGIWNXOWNQZ-DEOSSOPVSA-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