General Information of the Compound
| Compound ID |
CP0416048
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-[[6-[5-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]pentylamino]-6-oxohexyl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C57H69FN6O8S2
|
||||||||||||||||||
| Molecular Weight |
1049.345
|
||||||||||||||||||
| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCCCCN(C)CCC[C@]3(OCc4cc(ccc34)C#N)c3ccc(F)cc3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C57H69FN6O8S2/c1-6-63(7-2)45-23-26-48-52(36-45)72-53-37-46(64(8-3)9-4)24-27-49(53)56(48)50-28-25-47(38-54(50)74(68,69)70)73(66,67)61-32-14-10-12-17-55(65)60-31-13-11-15-33-62(5)34-16-30-57(43-19-21-44(58)22-20-43)51-29-18-41(39-59)35-42(51)40-71-57/h18-29,35-38,61H,6-17,30-34,40H2,1-5H3,(H-,60,65,68,69,70)/t57-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HDOQLXMDBHVEMJ-SMWREMLRSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound