Molecular Details
DICL_CP_0368222
- 2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0368222
PubChem CID
Molecular Formula
C20H23N7O2 Molecular Weight
393.451 g/mol
Synonyms/Alias
[2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1;3-DIMETHYL-2;6-DIOXO-1;2;3;6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE; XIH; SCHEMBL4667775; DB08743; PD004160; NS00069385; Q27097929]
InChI Key
XJNKUWDMCBZMTG-OAHLLOKOSA-N
InChI
InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-1...
IUPAC Name
2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
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
52 55 0 0 0 0 0 0 0 0999 V2000
-0.3994 -3.7098 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 -2.9201 -0.9407 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4580 -1.833...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated proton channel (Hv1)
Uniprot Accession Number
Function
Blocker
Species
Ciona intestinalis (Transparent sea squirt) (Ascidia intestinalis)
IC50
IC50: 52000 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
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
29
Rotatable Bonds
3
logP
0.2812
Complexity
109.8964
TPSA (Ų)
114.87
H-Bond Donors
1
H-Bond Acceptors
9
Ring Count
4