General Information of the Compound
| Compound ID |
CP0449135
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
ethyl 3-[[benzyl-[2-[[4-[3-[2-[3-[4-[[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]amino]butanoylamino]prop-1-ynyl]phenyl]prop-2-ynylamino]-4-oxobutyl]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 |
C87H86F4N16O10
|
||||||||||||||||||
| Molecular Weight |
1591.739
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)NCCCC(=O)NCC#Cc1ccccc1C#CCNC(=O)CCCNC(=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/C87H86F4N16O10/c1-4-92-84(115)98-64-39-35-62(36-40-64)80-73(106-79(112)43-48-104(86(106)100-80)51-66-69(88)29-15-30-70(66)89)54-102(49-58-21-9-7-10-22-58)56-77(110)96-46-19-33-75(108)94-44-17-27-60-25-13-14-26-61(60)28-18-45-95-76(109)34-20-47-97-78(111)57-103(50-59-23-11-8-12-24-59)55-74-81(63-37-41-65(42-38-63)99-85(116)93-5-2)101-87-105(52-67-71(90)31-16-32-72(67)91)53-68(82(113)107(74)87)83(114)117-6-3/h7-16,21-26,29-32,35-43,48,53H,4-6,19-20,33-34,44-47,49-52,54-57H2,1-3H3,(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H2,92,98,115)(H2,93,99,116)
Show/Hide
|
||||||||||||||||||
| InChIKey |
LTOCEAAYLABROG-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