Molecular Details
DICL_CP_0308979
- 1,3-benzothiazol-2-ylmethanamine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308979
PubChem CID
Molecular Formula
C8H8N2S Molecular Weight
164.233 g/mol
Synonyms/Alias
[1;3-benzothiazol-2-ylmethylamine; 42182-65-0; Benzo[d]thiazol-2-ylmethanamine; 1;3-Benzothiazol-2-ylmethanamine; 1-(1;3-benzothiazol-2-yl)methanamine; (1;3-benzothiazol-2-ylmethyl)amine; Benzothiazol...
InChI Key
VLBUERZRFSORRZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2
IUPAC Name
1,3-benzothiazol-2-ylmethanamine
CAS Number
177406-68-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
19 20 0 0 0 0 0 0 0 0999 V2000
-3.0240 0.4464 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0572 0.1098 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8830 -0.281...
Experimental Data
Activity Data
Target Ion Channel
Acid-sensing ion channel 3
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 363000 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 7.6
Holding Potential
−60 mV mV
Temperature
25–29 °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
11
Rotatable Bonds
1
logP
1.755
Complexity
47.5114
TPSA (Ų)
38.91
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2