General Information of the Compound
| Compound ID |
CP0377666
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| Compound Name |
5-[[6-[3-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propylamino]-6-oxohexyl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
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| Structure |
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| Formula |
C55H65FN6O8S2
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| Molecular Weight |
1021.291
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCCN(C)CCC[C@]3(OCc4cc(ccc34)C#N)c3ccc(F)cc3)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C55H65FN6O8S2/c1-6-61(7-2)43-21-24-46-50(34-43)70-51-35-44(62(8-3)9-4)22-25-47(51)54(46)48-26-23-45(36-52(48)72(66,67)68)71(64,65)59-30-12-10-11-15-53(63)58-29-14-32-60(5)31-13-28-55(41-17-19-42(56)20-18-41)49-27-16-39(37-57)33-40(49)38-69-55/h16-27,33-36,59H,6-15,28-32,38H2,1-5H3,(H-,58,63,66,67,68)/t55-/m0/s1
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| InChIKey |
IWWHJVANFFIWSJ-GNFJTHHVSA-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