General Information of the Compound
| Compound ID |
CP0559903
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| Compound Name |
US9314468, Table 7, Compound 109
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| Structure |
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| Formula |
C31H38N6O2S
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| Molecular Weight |
558.752
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| Canonical SMILES |
NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCS(=O)CC3)c12)[C@H]1CCCc2cccnc12
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| InChI |
InChI=1S/C31H38N6O2S/c32-13-3-4-16-36(28-11-5-7-23-8-6-14-34-30(23)28)21-26-31-25(12-15-33-26)24-9-1-2-10-27(24)37(31)22-29(38)35-17-19-40(39)20-18-35/h1-2,6,8-10,12,14-15,28H,3-5,7,11,13,16-22,32H2/t28-/m0/s1
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| InChIKey |
BOAIQEIFVSEBKI-NDEPHWFRSA-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