General Information of the Compound
| Compound ID |
CP0824225
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| Compound Name |
TLK 16998
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| Formula |
C45H32N10O21S6
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| Molecular Weight |
1241.202
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| Canonical SMILES |
O=C(Nc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c2c1
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| InChI |
InChI=1S/C45H32N10O21S6/c56-37-22-41(82(74,75)76)42(54-52-35-15-7-28(20-38(35)79(65,66)67)50-48-24-1-9-30(10-2-24)77(59,60)61)34-19-27(6-14-33(34)37)47-45(58)46-26-5-13-32-23(17-26)18-40(81(71,72)73)43(44(32)57)55-53-36-16-8-29(21-39(36)80(68,69)70)51-49-25-3-11-31(12-4-25)78(62,63)64/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b50-48+,51-49+,54-52+,55-53+
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| InChIKey |
ABKMGDZCBPLEIX-NQJCQUKBSA-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