Molecular Details
DICL_CP_0456069
- 2-[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-24-carbamoyl-4,27,33-tris[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0456069
PubChem CID
Molecular Formula
C53H84N22O16S4 Molecular Weight
1413.661 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
SKECDWJKUTVEDU-ICYBEGSVSA-N
InChI
InChI=1S/C53H84N22O16S4/c54-19-38(78)65-34-22-93-95-23-35-47(88)67-27(5-1-13-62-51(56)57)41(82)69-30...
IUPAC Name
2-[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-24-carbamoyl-4,27,33-tris[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic 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
179182 0 0 0 0 0 0 0 0999 V2000
-5.6934 -6.3094 -1.5040 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0038 -5.9196 -2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8622 -5.185...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor; alpha9/alpha10
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 249 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 7.4
Holding Potential
−70 mV mV
Temperature
21−24 °C
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
95
Rotatable Bonds
20
logP
-8.7355
Complexity
350.7246
TPSA (Ų)
643.88
H-Bond Donors
24
H-Bond Acceptors
23
Ring Count
4