Molecular Details
DICL_CP_0307087
- 3-isothiocyanatoprop-1-yne
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307087
PubChem CID
Molecular Formula
C4H3NS Molecular Weight
97.142 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
XCXOHPXTLZMKQJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H3NS/c1-2-3-5-4-6/h1H,3H2
IUPAC Name
3-isothiocyanatoprop-1-yne
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
9 8 0 0 0 0 0 0 0 0999 V2000
3.0016 1.1068 -0.6932 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9434 0.1546 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -0.597...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily A member 1
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 18400 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−50 mV mV
Temperature
>24 ℃
Test Method
Patch-clamping
Test Species
HEK cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
6
Rotatable Bonds
1
logP
0.7224
Complexity
28.726
TPSA (Ų)
12.36
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
0