Molecular Details
DICL_CP_0342417
- [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-propan-2-ylcarbamate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0342417
PubChem CID
Molecular Formula
C13H23N7O4 Molecular Weight
341.372 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
WZHKKWRCGDGTQN-UPFKWVMWSA-N
InChI
InChI=1S/C13H23N7O4/c1-6(2)16-11(21)24-5-7-8-13(19-9(14)18-8)12(22,23)3-4-20(13)10(15)17-7/h6-8,22-2...
IUPAC Name
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-propan-2-ylcarbamate
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
24 26 0 0 0 0 0 0 0 0999 V2000
7.8004 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5156 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5436 1...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 4 subunit alpha [I757A]
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 175 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) assay
Test Species
HEK293 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
DOI
N/A (Not available)
URL
N/A (Not available)
PMID
N/A (Not available)
Patent
US9174999
Computed Properties
Heavy Atom Count
24
Rotatable Bonds
3
logP
-2.3934
Complexity
83.2788
TPSA (Ų)
165.82
H-Bond Donors
8
H-Bond Acceptors
6
Ring Count
3