General Information of the Compound
| Compound ID |
CP0390079
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
7-[(4-{[4-({4-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl}amino)-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]amino}benzene)amido]naphthalene-1,3-disulfonic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C40H28N4O18S4
|
||||||||||||||||||
| Molecular Weight |
980.942
|
||||||||||||||||||
| Canonical SMILES |
OC1=C(Nc2ccc(cc2)C(=O)Nc2ccc3cc(cc(c3c2)S(O)(=O)=O)S(O)(=O)=O)C(=O)C(O)=C(Nc2ccc(cc2)C(=O)Nc2ccc3cc(cc(c3c2)S(O)(=O)=O)S(O)(=O)=O)C1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C40H28N4O18S4/c45-35-33(41-23-7-1-19(2-8-23)39(49)43-25-11-5-21-13-27(63(51,52)53)17-31(29(21)15-25)65(57,58)59)36(46)38(48)34(37(35)47)42-24-9-3-20(4-10-24)40(50)44-26-12-6-22-14-28(64(54,55)56)18-32(30(22)16-26)66(60,61)62/h1-18,41-42,45,48H,(H,43,49)(H,44,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
Show/Hide
|
||||||||||||||||||
| InChIKey |
JWNQXDAUKNXZSW-UHFFFAOYSA-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