General Information of the Compound
| Compound ID |
CP0374426
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10272079, Compound 122
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C77H100Cl6N10O17S4
|
||||||||||||||||||
| Molecular Weight |
1778.686
|
||||||||||||||||||
| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NS(C)(=O)=O)c2cc(Cl)cc(Cl)c2C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C77H100Cl6N10O17S4/c1-91-47-65(62-41-56(78)44-71(81)68(62)50-91)53-8-5-11-59(38-53)112(99,100)87-23-29-108-35-32-105-26-20-84-74(94)14-17-77(90-111(4,97)98,18-15-75(95)85-21-27-106-33-36-109-30-24-88-113(101,102)60-12-6-9-54(39-60)66-48-92(2)51-69-63(66)42-57(79)45-72(69)82)19-16-76(96)86-22-28-107-34-37-110-31-25-89-114(103,104)61-13-7-10-55(40-61)67-49-93(3)52-70-64(67)43-58(80)46-73(70)83/h5-13,38-46,65-67,87-90H,14-37,47-52H2,1-4H3,(H,84,94)(H,85,95)(H,86,96)/t65-,66-,67-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NEMQGAWJHVQTSR-HAVWHVHFSA-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: PT03762, Sodium/hydrogen exchanger 3
Protein ID: PT04309, Sodium/hydrogen exchanger 3