General Information of the Compound
Compound ID
CP0376237
Compound Name
4-cyano-3-(2'-ethoxy-biphenyl-4-yl)-5-ethyl-1-methyl-1H-pyrrole-2-carboxylic acid
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Structure
Formula
C23H22N2O3
Molecular Weight
374.44
Canonical SMILES
CCOc1ccccc1-c1ccc(cc1)-c1c(C#N)c(CC)n(C)c1C(O)=O
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InChI
InChI=1S/C23H22N2O3/c1-4-19-18(14-24)21(22(23(26)27)25(19)3)16-12-10-15(11-13-16)17-8-6-7-9-20(17)28-5-2/h6-13H,4-5H2,1-3H3,(H,26,27)
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InChIKey
RRTZAZILIGMFDG-UHFFFAOYSA-N
Physicochemical Property
logP
4.89008
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
75.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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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PubChem ID
CID: 44416986
ChEMBL ID
CHEMBL384271
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: PT01829, Glutamate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 36 nM
   TI
   LI
   LO
   TS
2
EC50 = 83 nM
   TI
   LI
   LO
   TS
Protein ID: PT03593, Glutamate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 146 nM
   TI
   LI
   LO
   TS
2
EC50 = 158 nM
   TI
   LI
   LO
   TS