Molecular Details
DICL_CP_0000009
- ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0000009
PubChem CID
Molecular Formula
C20H20ClNO5 Molecular Weight
389.103 g/mol
Synonyms/Alias
MLS000335646|SMR000253400|CHEMBL1568876|BDBM90268|cid_2121371|HMS2545I21|ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2;5-dimethyl-1H-pyrrole-3-carboxylate|SR-01000053635|SR-01000053635-1...
InChI Key
PTLPPVNZEDMXLD-JXMROGBWSA-N
InChI
InChI=1S/C20H20ClNO5/c1-4-26-20(25)19-13(3)22-12(2)18(19)16(23)11-27-17(24)10-7-14-5-8-15(21)9-6-14/...
IUPAC Name
ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
47 48 0 0 0 0 0 0 0 0999 V2000
-3.8365 3.2769 2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 2.1213 3.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 0...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
12.00600% inhibition at 1uM
Experimental Conditions
pH
pH 7.4
Holding Potential
−70 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Chinese hamster ovary (CHO) cells
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
9
logP
4
Complexity
571
TPSA (Ų)
85.5
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
2