General Information of the Compound
| Compound ID |
CP0554452
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10272079, Compound 168
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C76H101Cl6N13O15S3
|
||||||||||||||||||
| Molecular Weight |
1745.639
|
||||||||||||||||||
| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCC(N)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C76H101Cl6N13O15S3/c1-93-46-64(61-40-55(77)43-70(80)67(61)49-93)52-7-4-10-58(37-52)111(99,100)90-22-28-108-34-31-105-25-19-87-73(96)84-16-13-76(83,14-17-85-74(97)88-20-26-106-32-35-109-29-23-91-112(101,102)59-11-5-8-53(38-59)65-47-94(2)50-68-62(65)41-56(78)44-71(68)81)15-18-86-75(98)89-21-27-107-33-36-110-30-24-92-113(103,104)60-12-6-9-54(39-60)66-48-95(3)51-69-63(66)42-57(79)45-72(69)82/h4-12,37-45,64-66,90-92H,13-36,46-51,83H2,1-3H3,(H2,84,87,96)(H2,85,88,97)(H2,86,89,98)/t64-,65-,66-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NLJAYLBXLNJJFE-MHKGRQNNSA-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