General Information of the Compound
| Compound ID |
CP0500896
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
ethyl 3-[[benzyl(methyl)amino]methyl]-2-[4-[[1-[2-[4-[[[4-[3-[[benzyl(methyl)amino]methyl]-8-[(2,6-difluorophenyl)methyl]-6-ethoxycarbonyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]phenyl]carbamoylamino]methyl]triazol-1-yl]ethyl]triazol-4-yl]methylcarbamoylamino]phenyl]-8-[(2,6-difluorophenyl)methyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C72H68F4N18O8
|
||||||||||||||||||
| Molecular Weight |
1389.446
|
||||||||||||||||||
| Canonical SMILES |
CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)NCc2cn(CCn3cc(CNC(=O)Nc4ccc(cc4)-c4nc5n(Cc6c(F)cccc6F)cc(C(=O)OCC)c(=O)n5c4CN(C)Cc4ccccc4)nn3)nn2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C72H68F4N18O8/c1-5-101-67(97)55-41-89(39-53-57(73)19-13-20-58(53)74)71-81-63(61(93(71)65(55)95)43-87(3)35-45-15-9-7-10-16-45)47-23-27-49(28-24-47)79-69(99)77-33-51-37-91(85-83-51)31-32-92-38-52(84-86-92)34-78-70(100)80-50-29-25-48(26-30-50)64-62(44-88(4)36-46-17-11-8-12-18-46)94-66(96)56(68(98)102-6-2)42-90(72(94)82-64)40-54-59(75)21-14-22-60(54)76/h7-30,37-38,41-42H,5-6,31-36,39-40,43-44H2,1-4H3,(H2,77,79,99)(H2,78,80,100)
Show/Hide
|
||||||||||||||||||
| InChIKey |
OHBJKBDJMAJNKR-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