Molecular Details
DICL_CP_0314647
- 1-cyano-3-(4-cyanophenyl)-2-propan-2-ylguanidine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314647
PubChem CID
Molecular Formula
C12H13N5 Molecular Weight
227.271 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
RWKUHWSJRXCLDP-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N5/c1-9(2)16-12(15-8-14)17-11-5-3-10(7-13)4-6-11/h3-6,9H,1-2H3,(H2,15,16,17)
IUPAC Name
1-cyano-3-(4-cyanophenyl)-2-propan-2-ylguanidine
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
17 17 0 0 0 0 0 0 0 0999 V2000
-5.5084 -1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1305 -0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 1...
Experimental Data
Activity Data
Target Ion Channel
ATP-binding cassette sub-family C member 9/ATP-sensitive inward rectifier potassium channel 11
Uniprot Accession Number
Function
Opener
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 7300 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
4 ℃
Test Method
Binding assay ([3H] P1075)
Test Species
canine cardia
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
17
Rotatable Bonds
2
logP
1.8053
Complexity
66.0994
TPSA (Ų)
84
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
1