General Information of the Compound
| Compound ID |
CP0573804
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-N-[3-[8-(1-adamantyl)-2,6-dioxo-1-propyl-7H-purin-3-yl]propyl]-4-N-[2-[6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]hexanoylamino]ethyl]benzene-1,4-dicarboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C60H67BF2N10O7S
|
||||||||||||||||||
| Molecular Weight |
1121.134
|
||||||||||||||||||
| Canonical SMILES |
CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)C(=O)NCCNC(=O)CCCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c2nc([nH]c2c1=O)C12CC3CC(CC(C3)C1)C2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C60H67BF2N10O7S/c1-2-28-71-57(78)53-54(69-58(68-53)60-35-40-31-41(36-60)33-42(32-40)37-60)70(59(71)79)29-7-25-66-55(76)43-13-15-44(16-14-43)56(77)67-27-26-65-51(74)9-4-3-5-24-64-52(75)38-80-48-21-11-39(12-22-48)10-17-45-18-19-46-34-47-20-23-49(50-8-6-30-81-50)73(47)61(62,63)72(45)46/h6,8,10-23,30,34,40-42H,2-5,7,9,24-29,31-33,35-38H2,1H3,(H,64,75)(H,65,74)(H,66,76)(H,67,77)(H,68,69)/b17-10+
Show/Hide
|
||||||||||||||||||
| InChIKey |
HEXFQTFYFUJVNO-LICLKQGHSA-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 | |||||||||||||||||||
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