General Information of the Compound
| Compound ID |
CP0432126
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10272079, Compound 20
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C62H86Cl2N18O10
|
||||||||||||||||||
| Molecular Weight |
1314.392
|
||||||||||||||||||
| Canonical SMILES |
NC(=N)Nc1nc(-c2ccc(cc2)N2CCN(CCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN3CCN(CC3)c3ccc(cc3)-c3nc(NC(N)=N)nc4ccc(Cl)cc34)CC2)c2cc(Cl)ccc2n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C62H86Cl2N18O10/c63-47-5-11-53-51(43-47)55(75-59(73-53)77-57(65)66)45-1-7-49(8-2-45)81-21-17-79(18-22-81)25-31-89-37-41-91-39-35-87-29-15-71-61(83)69-13-27-85-33-34-86-28-14-70-62(84)72-16-30-88-36-40-92-42-38-90-32-26-80-19-23-82(24-20-80)50-9-3-46(4-10-50)56-52-44-48(64)6-12-54(52)74-60(76-56)78-58(67)68/h1-12,43-44H,13-42H2,(H2,69,71,83)(H2,70,72,84)(H4,65,66,73,75,77)(H4,67,68,74,76,78)
Show/Hide
|
||||||||||||||||||
| InChIKey |
WLEKTJJOQRPTOS-UHFFFAOYSA-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