Molecular Details
DICL_CP_0456198
- 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24,30-bis(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27,36-di(propan-2-yl)-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-12-yl]propanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0456198
PubChem CID
Molecular Formula
C68H103N23O21S4 Molecular Weight
1706.98 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
ATDHPNPDBDEQAK-BCTYQQKGSA-N
InChI
InChI=1S/C68H103N23O21S4/c1-7-32(6)53-66(110)84-41(54(72)98)24-113-115-26-43-61(105)83-40(23-92)58(1...
IUPAC Name
3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24,30-bis(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27,36-di(propan-2-yl)-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-12-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
116121 0 0 0 0 0 0 0 0999 V2000
-5.5424 -12.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 -11.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0228 -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: 111 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
116
Rotatable Bonds
19
logP
-8.5976
Complexity
417.9427
TPSA (Ų)
689.1
H-Bond Donors
21
H-Bond Acceptors
27
Ring Count
6