General Information of the Compound
| Compound ID |
CP0425260
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10272079, Compound 59
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C81H111Cl6N13O18S3
|
||||||||||||||||||
| Molecular Weight |
1863.771
|
||||||||||||||||||
| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C81H111Cl6N13O18S3/c1-97-52-70(67-46-61(82)49-76(85)73(67)55-97)58-7-4-10-64(43-58)119(104,105)94-19-28-113-34-40-116-37-31-110-25-16-91-79(101)88-13-22-100(23-14-89-80(102)92-17-26-111-32-38-117-41-35-114-29-20-95-120(106,107)65-11-5-8-59(44-65)71-53-98(2)56-74-68(71)47-62(83)50-77(74)86)24-15-90-81(103)93-18-27-112-33-39-118-42-36-115-30-21-96-121(108,109)66-12-6-9-60(45-66)72-54-99(3)57-75-69(72)48-63(84)51-78(75)87/h4-12,43-51,70-72,94-96H,13-42,52-57H2,1-3H3,(H2,88,91,101)(H2,89,92,102)(H2,90,93,103)/t70-,71-,72-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CPFOGAYNTUSNHL-YREGAECOSA-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