Molecular Details
DICL_CP_0456247
- (2S)-2-[[(1R,3S,5R,10R,13S,16S,19S,22S,28S,34S,40S,43R,48R,51S,54S,57S,60S,63S,66R,72S,76S,79S,82S,87S,90S,93S)-48-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-13,16,40,63-tetrakis(4-aminobutyl)-76,79-bis(2-amino-2-oxoethyl)-34,72,82-tris(3-amino-3-oxopropyl)-51-benzyl-3-(3-carbamimidamidopropyl)-22,90-bis[(1R)-1-hydroxyethyl]-28,57,60-tris(hydroxymethyl)-87-(1H-indol-3-ylmethyl)-54,93-dimethyl-2,11,14,17,20,23,26,29,32,35,38,41,49,52,55,58,61,64,73,75,78,81,84,85,88,91,94-heptacosaoxo-19-propan-2-yl-7,8,45,46,68,69-hexathia-4,12,15,18,21,24,27,30,33,36,39,42,50,53,56,59,62,65,71,74,77,80,83,86,89,92,95-heptacosazatricyclo[41.27.14.1110,66]pentanonacontane-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0456247
PubChem CID
Molecular Formula
C178H281N53O51S6 Molecular Weight
4171.928 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
IMINBCOGKGUJER-OWRFSBPHSA-N
InChI
InChI=1S/C178H281N53O51S6/c1-13-91(8)142(228-161(265)113(65-88(2)3)205-138(247)76-196-149(253)114(66...
IUPAC Name
(2S)-2-[[(1R,3S,5R,10R,13S,16S,19S,22S,28S,34S,40S,43R,48R,51S,54S,57S,60S,63S,66R,72S,76S,79S,82S,87S,90S,93S)-48-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-13,16,40,63-tetrakis(4-aminobutyl)-76,79-bis(2-amino-2-oxoethyl)-34,72,82-tris(3-amino-3-oxopropyl)-51-benzyl-3-(3-carbamimidamidopropyl)-22,90-bis[(1R)-1-hydroxyethyl]-28,57,60-tris(hydroxymethyl)-87-(1H-indol-3-ylmethyl)-54,93-dimethyl-2,11,14,17,20,23,26,29,32,35,38,41,49,52,55,58,61,64,73,75,78,81,84,85,88,91,94-heptacosaoxo-19-propan-2-yl-7,8,45,46,68,69-hexathia-4,12,15,18,21,24,27,30,33,36,39,42,50,53,56,59,62,65,71,74,77,80,83,86,89,92,95-heptacosazatricyclo[41.27.14.1110,66]pentanonacontane-5-carbonyl]amino]-3-(4-hydroxyphenyl)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
569576 0 0 0 0 0 0 0 0999 V2000
19.2984 -3.6125 -3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7059 -2.9100 -4.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2822 -1.501...
Experimental Data
Activity Data
Target Ion Channel
Calcium-activated potassium channel subunit beta-4
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
Kd: 1098700 nM
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−70 mV mV
Temperature
37 °C
Test Method
Patch-clamping
Test Species
HEK 293T cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
288
Rotatable Bonds
82
logP
-20.9939
Complexity
1056.2136
TPSA (Ų)
1730.89
H-Bond Donors
61
H-Bond Acceptors
66
Ring Count
8