General Information of the Compound
| Compound ID |
CP0490584
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| Compound Name |
US9598415, 138
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| Structure |
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| Formula |
C27H36N8O3S
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| Molecular Weight |
552.705
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| Canonical SMILES |
CCS(=O)(=O)N1CCC(CNc2nc3cnc(nc3n([C@@H](C)C3CC3)c2=O)-c2c(C)ncnc2C2CC2)CC1
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| InChI |
InChI=1S/C27H36N8O3S/c1-4-39(37,38)34-11-9-18(10-12-34)13-28-25-27(36)35(17(3)19-5-6-19)26-21(32-25)14-29-24(33-26)22-16(2)30-15-31-23(22)20-7-8-20/h14-15,17-20H,4-13H2,1-3H3,(H,28,32)/t17-/m0/s1
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| InChIKey |
QNZNXXQAUKSFTE-KRWDZBQOSA-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