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
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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
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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
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InChIKey
SXGDPJOAKAHEBJ-UHFFFAOYSA-M
Physicochemical Property
logP
5.07044
Rotatable Bonds
24
Heavy Atom Count
80
Polar Areas
252.51
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
13
Complexity
80

"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).

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ChEMBL ID
CHEMBL4786847
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 98 nM
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Protein ID: PT02446, Metabotropic glutamate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 33 nM
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