General Information of the Compound
| Compound ID |
CP0124728
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| Compound Name |
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-[[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]methylamino]-6-oxohexyl]sulfamoyl]benzenesulfonate
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| Structure |
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| Formula |
C53H64FN5O8S2
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| Molecular Weight |
982.254
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCc3ccc4c(CO[C@@]4(CCCN(C)C)c4ccc(F)cc4)c3)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C53H64FN5O8S2/c1-7-58(8-2)41-21-24-44-48(32-41)67-49-33-42(59(9-3)10-4)22-25-45(49)52(44)46-26-23-43(34-50(46)69(63,64)65)68(61,62)56-29-13-11-12-15-51(60)55-35-37-16-27-47-38(31-37)36-66-53(47,28-14-30-57(5)6)39-17-19-40(54)20-18-39/h16-27,31-34,56H,7-15,28-30,35-36H2,1-6H3,(H-,55,60,63,64,65)/t53-/m0/s1
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| InChIKey |
NEVFWHLXCFNVPG-DTSDQNDWSA-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