General Information of the Compound
| Compound ID |
CP0543028
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| Compound Name |
N,N′-(13,20 dioxo-3, 6, 9, 24, 27, 30-hexaoxa-12, 21-diazadotricontane-1,32-diyl)bis[(E)-N-(diaminomethylene)-3-(3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl)-2-methylacrylamide]
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| Structure |
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| Formula |
C58H76F4N10O16S2
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| Molecular Weight |
1309.426
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| Canonical SMILES |
C\C(=C/c1cc(F)c(Oc2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2ccc(Oc3c(F)cc(\C=C(/C)C(=O)N=C(N)N)cc3F)cc2)c(F)c1)C(=O)N=C(N)N
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| InChI |
InChI=1S/C58H76F4N10O16S2/c1-39(55(75)71-57(63)64)33-41-35-47(59)53(48(60)36-41)87-43-9-13-45(14-10-43)89(77,78)69-19-23-83-27-31-85-29-25-81-21-17-67-51(73)7-5-3-4-6-8-52(74)68-18-22-82-26-30-86-32-28-84-24-20-70-90(79,80)46-15-11-44(12-16-46)88-54-49(61)37-42(38-50(54)62)34-40(2)56(76)72-58(65)66/h9-16,33-38,69-70H,3-8,17-32H2,1-2H3,(H,67,73)(H,68,74)(H4,63,64,71,75)(H4,65,66,72,76)/b39-33+,40-34+
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| InChIKey |
JZIKSOWMVXLBPP-CFTRLRGZSA-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