General Information of the Compound
Compound ID |
CP0423014
|
||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Compound Name |
sodium;2-[2-[4-[[2-[2-[3-chloro-4-[[2-methoxy-4-(pyridine-2-carbonylamino)phenyl]carbamoyl]anilino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoate
Show/Hide
|
||||||||||||||||||
Formula |
C60H60ClN6NaO12
|
||||||||||||||||||
Molecular Weight |
1115.613
|
||||||||||||||||||
Canonical SMILES |
[Na+].COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCNC(=O)COc2ccc(cc2C([O-])=O)-c2cccc(COc3cc4CC(C5CCCC5)C(=O)c4c(C)c3C)c2)cc1Cl
Show/Hide
|
||||||||||||||||||
InChI |
InChI=1S/C60H61ClN6O12.Na/c1-35-36(2)56-41(27-45(57(56)71)38-12-4-5-13-38)28-51(35)78-31-37-11-10-14-39(25-37)40-16-21-50(46(26-40)60(74)75)79-34-54(69)64-24-9-8-23-63-53(68)32-77-33-55(70)65-42-17-19-44(47(61)29-42)58(72)67-48-20-18-43(30-52(48)76-3)66-59(73)49-15-6-7-22-62-49;/h6-7,10-11,14-22,25-26,28-30,38,45H,4-5,8-9,12-13,23-24,27,31-34H2,1-3H3,(H,63,68)(H,64,69)(H,65,70)(H,66,73)(H,67,72)(H,74,75);/q;+1/p-1
Show/Hide
|
||||||||||||||||||
InChIKey |
SXGDPJOAKAHEBJ-UHFFFAOYSA-M
|
||||||||||||||||||
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 | |||||||||||||||||||
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: PT01491, Metabotropic glutamate receptor 2
Protein ID: PT02446, Metabotropic glutamate receptor 4