Molecular Details
DICL_CP_0309789
- N-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]formamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309789
PubChem CID
Molecular Formula
C9H9NO3 Molecular Weight
179.175 g/mol
Synonyms/Alias
[Erbstatin; 100827-28-9; N-[(E)-2-(2;5-dihydroxyphenyl)ethenyl]formamide; (E)-N-(2-(2;5-Dihydroxyphenyl)ethenyl)formamide; FORMAMIDE; N-(2-(2;5-DIHYDROXYPHENYL)ETHENYL)-; (E)-; (E)-N-(2;5-Dihydroxysty...
InChI Key
SIHZWGODIRRSRA-ONEGZZNKSA-N
InChI
InChI=1S/C9H9NO3/c11-6-10-4-3-7-5-8(12)1-2-9(7)13/h1-6,12-13H,(H,10,11)/b4-3+
IUPAC Name
N-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]formamide
CAS Number
100827-28-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
22 22 0 0 0 0 0 0 0 0999 V2000
-3.1127 -0.4174 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2666 -1.5160 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9056 -1.414...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily A member 1/Kvbeta-1
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 10400 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−70 to 40 mV mV
Temperature
22−23 °C
Test Method
Patch-clamping
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
13
Rotatable Bonds
3
logP
0.8145
Complexity
48.0053
TPSA (Ų)
69.56
H-Bond Donors
3
H-Bond Acceptors
3
Ring Count
1