Molecular Details
DICL_CP_0455650
- [(2R,7S,12R)-2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]acetyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0455650
PubChem CID
Molecular Formula
C44H52N4O14 Molecular Weight
860.914 g/mol
Synonyms/Alias
[CHEMBL416926; Di-Benzyloxycarbonyl-guanidino acetylryanodine; BDBM50044984; PD184471]
InChI Key
NQGUDUOLYOZNBB-UTTPSZOSSA-N
InChI
InChI=1S/C44H52N4O14/c1-25(2)41(55)33(61-32(50)29-17-12-20-45-29)42(56)37(4)24-40(54)38(41,5)44(42,5...
IUPAC Name
[(2R,7S,12R)-2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]acetyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
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
114121 0 0 0 0 0 0 0 0999 V2000
0.8447 -0.3799 3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 -0.6292 2.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6193 -2.102...
Experimental Data
Activity Data
Target Ion Channel
Orai3
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 3800 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
−90 to 90 mV mV
Temperature
20–24 °C
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
62
Rotatable Bonds
10
logP
2.5721
Complexity
214.3356
TPSA (Ų)
267.79
H-Bond Donors
8
H-Bond Acceptors
15
Ring Count
9