Molecular Details
DICL_CP_0438946
- (6S,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0438946
PubChem CID
Molecular Formula
C19H17N5O7S3 Molecular Weight
523.574 g/mol
Synonyms/Alias
InChI Key
ZBHXIWJRIFEVQY-HAHDJJADSA-N
InChI
InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24...
IUPAC Name
(6S,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS Number
80370-57-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
51 54 0 0 0 0 0 0 0 0999 V2000
-5.7412 -1.3424 -2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7329 -1.0783 -1.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5770 -0.660...
Experimental Data
Activity Data
Target Ion Channel
Inwardly rectifying subfamily J member 13
Uniprot Accession Number
Function
Blocker
Species
Mus musculus (Mouse)
IC50
IC50: 7400 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
−70 mV mV
Temperature
37 °C
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
34
Rotatable Bonds
8
logP
0.981
Complexity
125.2534
TPSA (Ų)
177.42
H-Bond Donors
3
H-Bond Acceptors
12
Ring Count
4