General Information of the Compound
| Compound ID |
CP0471883
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10272079, Compound 13
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C58H72F4N10O14S2
|
||||||||||||||||||
| Molecular Weight |
1273.396
|
||||||||||||||||||
| Canonical SMILES |
C\C(=C/c1cc(F)c(Oc2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNCc2ccc(CNCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(\C=C(/C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C58H72F4N10O14S2/c1-39(55(73)71-57(63)64)31-43-33-49(59)53(50(60)34-43)85-45-7-11-47(12-8-45)87(75,76)69-17-21-81-25-29-83-27-23-79-19-15-67-37-41-3-5-42(6-4-41)38-68-16-20-80-24-28-84-30-26-82-22-18-70-88(77,78)48-13-9-46(10-14-48)86-54-51(61)35-44(36-52(54)62)32-40(2)56(74)72-58(65)66/h3-14,31-36,67-70H,15-30,37-38H2,1-2H3,(H4,63,64,71,73)(H4,65,66,72,74)/b39-31+,40-32+
Show/Hide
|
||||||||||||||||||
| InChIKey |
QCOMQSLWHIBJPY-UTKMUYHOSA-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