Molecular Details
DICL_CP_0456072
- (1R,6R,9S,12S,18S,21S,24S,27S,30R,33S,36S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-9-[(2S)-butan-2-yl]-18,27,45-tris(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-24-methyl-21-(2-methylsulfanylethyl)-8,11,17,20,23,26,29,32,35,41,44,47,49-tridecaoxo-33-propan-2-yl-3,4,52,53-tetrathia-7,10,16,19,22,25,28,31,34,40,43,46,48-tridecazatetracyclo[28.17.7.012,16.036,40]tetrapentacontane-6-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0456072
PubChem CID
Molecular Formula
C58H92N18O18S5 Molecular Weight
1489.817 g/mol
Synonyms/Alias
[CHEMBL3104245; HY-P5306; BDBM50445331; CS-0865940]
InChI Key
XYNXUMFICNCKEN-LBSPCVAOSA-N
InChI
InChI=1S/C58H92N18O18S5/c1-7-28(4)44-56(92)70-36(45(60)81)22-96-98-24-38-51(87)68-34(20-78)49(85)66-...
IUPAC Name
(1R,6R,9S,12S,18S,21S,24S,27S,30R,33S,36S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-9-[(2S)-butan-2-yl]-18,27,45-tris(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-24-methyl-21-(2-methylsulfanylethyl)-8,11,17,20,23,26,29,32,35,41,44,47,49-tridecaoxo-33-propan-2-yl-3,4,52,53-tetrathia-7,10,16,19,22,25,28,31,34,40,43,46,48-tridecazatetracyclo[28.17.7.012,16.036,40]tetrapentacontane-6-carboxamide
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
191195 0 0 0 0 0 0 0 0999 V2000
7.4036 7.1260 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3724 6.0150 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9887 4.674...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha-9/alpha10
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: >10000 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
70 mV mV
Temperature
~22 °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
99
Rotatable Bonds
14
logP
-7.5622
Complexity
367.2343
TPSA (Ų)
548.3
H-Bond Donors
18
H-Bond Acceptors
25
Ring Count
5