General Information of the Compound
Compound ID
CP0408433
Compound Name
4-cyano-5-ethyl-1-methyl-3-(2'-methylsulfanyl-biphenyl-4-yl)-1H-pyrrole-2-carboxylic acid
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Structure
Formula
C22H20N2O2S
Molecular Weight
376.481
Canonical SMILES
CCc1c(C#N)c(c(C(O)=O)n1C)-c1ccc(cc1)-c1ccccc1SC
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InChI
InChI=1S/C22H20N2O2S/c1-4-18-17(13-23)20(21(22(25)26)24(18)2)15-11-9-14(10-12-15)16-7-5-6-8-19(16)27-3/h5-12H,4H2,1-3H3,(H,25,26)
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InChIKey
BFVMMSQKTYYTMS-UHFFFAOYSA-N
Physicochemical Property
logP
5.21328
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
66.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 11773296
SID: 16882539
ChEMBL ID
CHEMBL215090
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 = 32 nM
   TI
   LI
   LO
   TS
2
EC50 = 57 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 = 77 nM
   TI
   LI
   LO
   TS
2
EC50 = 105 nM
   TI
   LI
   LO
   TS