General Information of the Compound
| Compound ID |
CP0389071
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10272079, Compound 25
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C49H60Cl3N9O11S
|
||||||||||||||||||
| Molecular Weight |
1089.497
|
||||||||||||||||||
| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCOc2cccc(c2)-c2nc(NC(N)=N)nc3ccc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C49H60Cl3N9O11S/c1-61-29-41(39-27-36(51)28-43(52)42(39)30-61)33-4-3-7-38(25-33)73(64,65)57-12-15-68-18-20-69-19-16-66-13-10-55-45(62)31-71-32-46(63)56-11-14-67-17-21-70-22-23-72-37-6-2-5-34(24-37)47-40-26-35(50)8-9-44(40)58-49(59-47)60-48(53)54/h2-9,24-28,41,57H,10-23,29-32H2,1H3,(H,55,62)(H,56,63)(H4,53,54,58,59,60)/t41-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YQHSAQMRIXOIBK-RWYGWLOXSA-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