General Information of the Compound
| Compound ID |
CP0423010
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
sodium;2-[2-[3-[[2-[2-[3-chloro-4-[[2-methoxy-4-(pyridine-2-carbonylamino)phenyl]carbamoyl]anilino]-2-oxoethoxy]acetyl]amino]propylamino]-2-oxoethoxy]-5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoate
Show/Hide
|
||||||||||||||||||
| Formula |
C59H58ClN6NaO12
|
||||||||||||||||||
| Molecular Weight |
1101.586
|
||||||||||||||||||
| Canonical SMILES |
[Na+].COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCNC(=O)COc2ccc(cc2C([O-])=O)-c2cccc(COc3cc4CC(C5CCCC5)C(=O)c4c(C)c3C)c2)cc1Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C59H59ClN6O12.Na/c1-34-35(2)55-40(26-44(56(55)70)37-11-4-5-12-37)27-50(34)77-30-36-10-8-13-38(24-36)39-15-20-49(45(25-39)59(73)74)78-33-53(68)63-23-9-22-62-52(67)31-76-32-54(69)64-41-16-18-43(46(60)28-41)57(71)66-47-19-17-42(29-51(47)75-3)65-58(72)48-14-6-7-21-61-48;/h6-8,10,13-21,24-25,27-29,37,44H,4-5,9,11-12,22-23,26,30-33H2,1-3H3,(H,62,67)(H,63,68)(H,64,69)(H,65,72)(H,66,71)(H,73,74);/q;+1/p-1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VQPSCVVIXDFHNZ-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