General Information of the Compound
Compound ID
CP0530341
Compound Name
ethyl 5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
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Structure
Formula
C20H19ClN2O4S
Molecular Weight
418.902
Canonical SMILES
CCOC(=O)c1cc(-c2ccc(Cl)cc2)n(c1C)-c1ccc(cc1)S(N)(=O)=O
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InChI
InChI=1S/C20H19ClN2O4S/c1-3-27-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)28(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
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InChIKey
NVJJSDYPFZXQGJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.93022
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
91.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 24894221
SID: 53778432
ChEMBL ID
CHEMBL522299
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: PT01846, Neuronal acetylcholine receptor subunit alpha-7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1400 nM
   TI
   LI
   LO
   TS
CL000016 IMR-32 Homo sapiens (Human)  1
1
EC50 = 2600 nM
   TI
   LI
   LO
   TS