General Information of the Compound
| Compound ID |
CP0887566
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
triethylamine hemi(2-((1E,3E,5E)-5-(3-(6-(2-(2-(4-(3-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)propyl)phenoxy)acetamido)ethylamino)-6-oxohexyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indolin-2-ylidene)penta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate)
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C71H99N13O16S4
|
||||||||||||||||||
| Molecular Weight |
1518.916
|
||||||||||||||||||
| Canonical SMILES |
CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CCN(CC)CC.CCN(CC)CC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C59H69N11O16S4.2C6H15N/c1-58(2)45-36-42(89(79,80)81)23-25-47(45)67(30-12-34-87(73,74)75)50(58)16-6-4-7-17-51-59(3,46-37-43(90(82,83)84)24-26-48(46)68(51)31-13-35-88(76,77)78)27-9-5-8-18-52(71)61-28-29-62-53(72)39-86-41-21-19-40(20-22-41)14-10-32-69-55-44(38-63-69)56-64-54(49-15-11-33-85-49)66-70(56)57(60)65-55;2*1-4-7(5-2)6-3/h4,6-7,11,15-17,19-26,33,36-38H,5,8-10,12-14,18,27-32,34-35,39H2,1-3H3,(H7-,60,61,62,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84);2*4-6H2,1-3H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
OHOYTKFQDYJWBX-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
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT06256, Adenosine receptor A2a