Molecular Details
DICL_CP_0309616
- 2-(1,3-benzoxazol-2-yl)guanidine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309616
PubChem CID
Molecular Formula
C8H8N4O Molecular Weight
176.179 g/mol
Synonyms/Alias
[N-1;3-benzoxazol-2-ylguanidine; 39123-82-5; 2-(1;3-benzoxazol-2-yl)guanidine; N-Benzooxazol-2-yl-guanidine; Benzoxazolylguanidine; 2-Benzoxazolylguanidine; N-(1;3-Benzoxazol-2-yl)guanidine; MLS000737...
InChI Key
FNGZREDJXWXRBW-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N4O/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12)
IUPAC Name
2-(1,3-benzoxazol-2-yl)guanidine
CAS Number
39123-82-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
21 22 0 0 0 0 0 0 0 0999 V2000
3.5873 -0.3948 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6492 1.0152 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 1.778...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated proton channel (Hv1)
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 9000000 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 7.5
Holding Potential
−80 mV mV
Temperature
22 ± 2 °C
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
amino acid F150 in the S2 helix
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
13
Rotatable Bonds
1
logP
0.7327
Complexity
49.4788
TPSA (Ų)
90.43
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
2