General Information of the Compound
| Compound ID |
CP0476878
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL2158423
Show/Hide
|
||||||||||||||||||
| Formula |
C50H44N4O14S2
|
||||||||||||||||||
| Molecular Weight |
989.05
|
||||||||||||||||||
| Canonical SMILES |
CCC(=O)Nc1ccc(cc1)C(=O)N[C@@]1([C@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@](NC(=O)c2ccc(NC(=O)CC)cc2)([C@@H]1c1ccc(OC(=O)c2cccs2)c(OC)c1)C(O)=O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H44N4O14S2/c1-5-39(55)51-31-17-11-27(12-18-31)43(57)53-49(47(61)62)41(29-15-21-33(35(25-29)65-3)67-45(59)37-9-7-23-69-37)50(48(63)64,54-44(58)28-13-19-32(20-14-28)52-40(56)6-2)42(49)30-16-22-34(36(26-30)66-4)68-46(60)38-10-8-24-70-38/h7-26,41-42H,5-6H2,1-4H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58)(H,61,62)(H,63,64)/t41-,42+,49+,50-
Show/Hide
|
||||||||||||||||||
| InChIKey |
VPBGJWSJVWQQKE-ZCYAONDWSA-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