General Information of the Compound
| Compound ID |
CP0569571
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N,N′-(13,20-dioxo-3,6,9,24,27,30-hexaoxa-12,14,19,21-tetraazadotriacontane-1,32-diyl)bis(3-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide)
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C54H74Cl4N8O12S2
|
||||||||||||||||||
| Molecular Weight |
1233.176
|
||||||||||||||||||
| Canonical SMILES |
CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C54H74Cl4N8O12S2/c1-65-35-47(45-31-41(55)33-51(57)49(45)37-65)39-7-5-9-43(29-39)79(69,70)63-15-19-75-23-27-77-25-21-73-17-13-61-53(67)59-11-3-4-12-60-54(68)62-14-18-74-22-26-78-28-24-76-20-16-64-80(71,72)44-10-6-8-40(30-44)48-36-66(2)38-50-46(48)32-42(56)34-52(50)58/h5-10,29-34,47-48,63-64H,3-4,11-28,35-38H2,1-2H3,(H2,59,61,67)(H2,60,62,68)
Show/Hide
|
||||||||||||||||||
| InChIKey |
PJKBRZFUUFGQJK-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
Protein ID: PT04309, Sodium/hydrogen exchanger 3
Protein ID: PT03762, Sodium/hydrogen exchanger 3