Molecular Details
DICL_CP_0321821
- methyl 2-benzamido-4-methyl-1,3-thiazole-5-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0321821
PubChem CID
Molecular Formula
C13H12N2O3S Molecular Weight
276.317 g/mol
Synonyms/Alias
[methyl 4-methyl-2-[(phenylcarbonyl)amino]-1;3-thiazole-5-carboxylate; 333779-17-2; STK069689; AKOS000524609]
InChI Key
NINMCEYBDKLBHH-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O3S/c1-8-10(12(17)18-2)19-13(14-8)15-11(16)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,15,16)
IUPAC Name
methyl 2-benzamido-4-methyl-1,3-thiazole-5-carboxylate
CAS Number
97302-39-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
31 32 0 0 0 0 0 0 0 0999 V2000
-3.0443 -2.2992 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 -1.0827 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 0.169...
Experimental Data
Activity Data
Target Ion Channel
Zinc-Activated Channel
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: ~10000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
19
Rotatable Bonds
3
logP
2.4904
Complexity
72.5857
TPSA (Ų)
68.29
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
2