General Information of the Compound
| Compound ID |
CP0404356
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10272079, Compound 108
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C57H81Cl4N11O13S2
|
||||||||||||||||||
| Molecular Weight |
1334.285
|
||||||||||||||||||
| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)C(=O)NCCOCCOCCN)c2cc(Cl)cc(Cl)c2C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C57H81Cl4N11O13S2/c1-70-37-49(47-33-43(58)35-53(60)51(47)39-70)41-5-3-7-45(31-41)86(76,77)68-15-23-84-29-27-81-20-12-65-55(73)63-10-17-72(57(75)67-14-22-83-26-25-80-19-9-62)18-11-64-56(74)66-13-21-82-28-30-85-24-16-69-87(78,79)46-8-4-6-42(32-46)50-38-71(2)40-52-48(50)34-44(59)36-54(52)61/h3-8,31-36,49-50,68-69H,9-30,37-40,62H2,1-2H3,(H,67,75)(H2,63,65,73)(H2,64,66,74)/t49-,50-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AOQQBIWOWAQQFU-WLTNIFSVSA-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