Molecular Details
DICL_CP_0456206
- 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(3-carbamimidamidopropyl)-6-carbamoyl-48-(hydroxymethyl)-30,36,45-tris(1H-imidazol-5-ylmethyl)-12,27-dimethyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-21-yl]propanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0456206
PubChem CID
Molecular Formula
C68H102N26O19S4 Molecular Weight
1715.995 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
IYPRSLKNNQSHRB-SNIZTLIQSA-N
InChI
InChI=1S/C68H102N26O19S4/c1-32(2)16-40-58(104)90-45(53(70)99)25-114-116-28-48-63(109)89-44(24-95)60(...
IUPAC Name
3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(3-carbamimidamidopropyl)-6-carbamoyl-48-(hydroxymethyl)-30,36,45-tris(1H-imidazol-5-ylmethyl)-12,27-dimethyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-21-yl]propanoic acid
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
117123 0 0 0 0 0 0 0 0999 V2000
-7.7817 -13.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3783 -11.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4278 -10...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-2/beta-3
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
IC50: 44 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 mention mV
Temperature
not mention
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
117
Rotatable Bonds
19
logP
-8.3915
Complexity
423.4344
TPSA (Ų)
693.5
H-Bond Donors
23
H-Bond Acceptors
27
Ring Count
7