General Information of the Compound
| Compound ID |
CP0552110
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| Compound Name |
US9598415, 249
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| Structure |
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| Formula |
C28H30N8O3S
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| Molecular Weight |
558.668
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| Canonical SMILES |
C[C@@H](C1CC1)n1c2nc(ncc2nc(NCc2ccc(cn2)S(=O)(=O)C2CC2)c1=O)-c1c(C)ncnc1C1CC1
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| InChI |
InChI=1S/C28H30N8O3S/c1-15-23(24(18-5-6-18)33-14-32-15)25-31-13-22-27(35-25)36(16(2)17-3-4-17)28(37)26(34-22)30-11-19-7-8-21(12-29-19)40(38,39)20-9-10-20/h7-8,12-14,16-18,20H,3-6,9-11H2,1-2H3,(H,30,34)/t16-/m0/s1
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| InChIKey |
PTHKDCVVIPNFMU-INIZCTEOSA-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