General Information of the Compound
| Compound ID |
CP0436310
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
ethyl 3-[[benzyl-[2-[[6-[3-[4-[3-[6-[[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-6-ethoxycarbonyl-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]amino]hexanoylamino]prop-1-ynyl]phenyl]prop-2-ynylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]methyl]-8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C94H98F4N16O12
|
||||||||||||||||||
| Molecular Weight |
1719.91
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCCCCCC(=O)NCC#Cc1ccc(cc1)C#CCNC(=O)CCCCCNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C94H98F4N16O12/c1-5-99-91(123)105-69-45-41-67(42-46-69)85-79(113-87(119)73(89(121)125-7-3)57-111(93(113)107-85)55-71-75(95)31-21-32-76(71)96)59-109(53-65-25-13-9-14-26-65)61-83(117)103-49-19-11-17-35-81(115)101-51-23-29-63-37-39-64(40-38-63)30-24-52-102-82(116)36-18-12-20-50-104-84(118)62-110(54-66-27-15-10-16-28-66)60-80-86(68-43-47-70(48-44-68)106-92(124)100-6-2)108-94-112(56-72-77(97)33-22-34-78(72)98)58-74(88(120)114(80)94)90(122)126-8-4/h9-10,13-16,21-22,25-28,31-34,37-48,57-58H,5-8,11-12,17-20,35-36,49-56,59-62H2,1-4H3,(H,101,115)(H,102,116)(H,103,117)(H,104,118)(H2,99,105,123)(H2,100,106,124)
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZBWRLIPJMQHEOJ-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