Molecular Details
DICL_CP_0456082
- (2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-13-(carboxymethyl)-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]dotetracontane-24-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0456082
PubChem CID
Molecular Formula
C59H95N25O18S4 Molecular Weight
1570.834 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
XLQOVPAFVSHLGV-VFWMWCIBSA-N
InChI
InChI=1S/C59H95N25O18S4/c60-22-42(87)73-37-24-103-104-25-38-50(96)75-30(6-1-15-69-56(61)62)44(90)78-...
IUPAC Name
(2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-13-(carboxymethyl)-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]dotetracontane-24-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic 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
201204 0 0 0 0 0 0 0 0999 V2000
-4.8728 -8.6987 2.2659 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 -7.7367 3.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3343 -6.742...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor alpha9/alpha10
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 4.6 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
106
Rotatable Bonds
26
logP
-9.3881
Complexity
390.2475
TPSA (Ų)
729.09
H-Bond Donors
28
H-Bond Acceptors
25
Ring Count
4