Molecular Details
DICL_CP_0456041
- (1R,4S,10S,12R,16S,19S,22R,27R,30S,33S,36S,39S,46R)-46-[(2-aminoacetyl)amino]-12-hydroxy-16-[(1S)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-19,39-dimethyl-33-(2-methylpropyl)-3,9,15,18,21,29,32,35,38,41,47-undecaoxo-36-propan-2-yl-24,25,43,44-tetrathia-2,8,14,17,20,28,31,34,37,40,48-undecazatetracyclo[20.19.7.04,8.010,14]octatetracontane-27-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0456041
PubChem CID
Molecular Formula
C54H81N13O17S4 Molecular Weight
1312.584 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
LBOODJYGYKKGGX-YKJRIGCOSA-N
InChI
InChI=1S/C54H81N13O17S4/c1-24(2)15-32-45(74)59-33(16-29-10-12-30(69)13-11-29)46(75)63-37(54(83)84)23...
IUPAC Name
(1R,4S,10S,12R,16S,19S,22R,27R,30S,33S,36S,39S,46R)-46-[(2-aminoacetyl)amino]-12-hydroxy-16-[(1S)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-19,39-dimethyl-33-(2-methylpropyl)-3,9,15,18,21,29,32,35,38,41,47-undecaoxo-36-propan-2-yl-24,25,43,44-tetrathia-2,8,14,17,20,28,31,34,37,40,48-undecazatetracyclo[20.19.7.04,8.010,14]octatetracontane-27-carboxylic 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
88 92 0 0 0 0 0 0 0 0999 V2000
11.6609 3.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2676 2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0523 1...
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: 58 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
88
Rotatable Bonds
9
logP
-4.3085
Complexity
325.8216
TPSA (Ų)
455.63
H-Bond Donors
15
H-Bond Acceptors
21
Ring Count
5