General Information of the Compound
| Compound ID |
CP0452210
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL2158494
Show/Hide
|
||||||||||||||||||
| Formula |
C48H42N6O12S4
|
||||||||||||||||||
| Molecular Weight |
1023.162
|
||||||||||||||||||
| Canonical SMILES |
CNC(=S)Nc1ccc(cc1)C(=O)N[C@@]1([C@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@](NC(=O)c2ccc(NC(=S)NC)cc2)([C@@H]1c1ccc(OC(=O)c2cccs2)c(OC)c1)C(O)=O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C48H42N6O12S4/c1-49-45(67)51-29-15-9-25(10-16-29)39(55)53-47(43(59)60)37(27-13-19-31(33(23-27)63-3)65-41(57)35-7-5-21-69-35)48(44(61)62,54-40(56)26-11-17-30(18-12-26)52-46(68)50-2)38(47)28-14-20-32(34(24-28)64-4)66-42(58)36-8-6-22-70-36/h5-24,37-38H,1-4H3,(H,53,55)(H,54,56)(H,59,60)(H,61,62)(H2,49,51,67)(H2,50,52,68)/t37-,38+,47+,48-
Show/Hide
|
||||||||||||||||||
| InChIKey |
DNQLXFOCVGPONC-WSURUOAESA-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