General Information of the Compound
| Compound ID |
CP0515627
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-N-[2-[2-[2-[6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)ethenyl]phenoxy]acetyl]amino]hexanoylamino]ethoxy]ethoxy]ethyl]-5-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]-3-N-(2H-tetrazol-5-yl)benzene-1,3-dicarboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C66H67BF2N12O8S2
|
||||||||||||||||||
| Molecular Weight |
1269.28
|
||||||||||||||||||
| Canonical SMILES |
Cc1ccc2C(c3ccc(C)cc3C=Cc2c1)c1cn(Cc2cc(cc(c2)C(=O)Nc2nnn[nH]2)C(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)c(=O)[nH]c1=S
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C66H67BF2N12O8S2/c1-42-9-22-54-46(33-42)14-15-47-34-43(2)10-23-55(47)61(54)56-40-79(66(86)74-64(56)90)39-45-35-48(37-49(36-45)63(85)73-65-75-77-78-76-65)62(84)72-27-29-88-31-30-87-28-26-71-59(82)8-4-3-5-25-70-60(83)41-89-53-20-12-44(13-21-53)11-16-50-17-18-51-38-52-19-24-57(58-7-6-32-91-58)81(52)67(68,69)80(50)51/h6-7,9-24,32-37,40,51,61H,3-5,8,25-31,38-39,41H2,1-2H3,(H,70,83)(H,71,82)(H,72,84)(H,74,86,90)(H2,73,75,76,77,78,85)/b16-11+
Show/Hide
|
||||||||||||||||||
| InChIKey |
QEFSJZLCVPSIFK-LFIBNONCSA-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