General Information of the Compound
| Compound ID |
CP0528280
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| Compound Name |
D3RKN_98
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| Structure |
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| Formula |
C33H33ClN8O3S2
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| Molecular Weight |
689.267
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| Canonical SMILES |
CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCN(CC2)C(C)=O)n1)-c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1
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| InChI |
InChI=1S/C33H33ClN8O3S2/c1-21(2)32-39-30(23-6-4-8-25(18-23)40-47(44,45)27-9-5-7-24(34)19-27)31(46-32)28-12-13-35-33(38-28)37-26-10-11-29(36-20-26)42-16-14-41(15-17-42)22(3)43/h4-13,18-21,40H,14-17H2,1-3H3,(H,35,37,38)
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| InChIKey |
LHCIBQLPMCBTDW-UHFFFAOYSA-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