Molecular Details
DICL_CP_0427501
- 20-ethyl-20-hydroxy-10-[(E)-phenylmethoxyiminomethyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0427501
PubChem CID
Molecular Formula
C29H25N3O5 Molecular Weight
495.535 g/mol
Synonyms/Alias
[CHEMBL256714; ST-2143]
InChI Key
KSOLLEOAZBEHEI-AMVVHIIESA-N
InChI
InChI=1S/C29H25N3O5/c1-2-29(35)13-26(33)36-17-22-23(29)12-25-27-21(15-32(25)28(22)34)20(19-10-6-7-11...
IUPAC Name
20-ethyl-20-hydroxy-10-[(E)-phenylmethoxyiminomethyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
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
62 67 0 0 0 0 0 0 0 0999 V2000
-5.3346 -2.3181 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7474 -1.1482 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 -1.157...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential canonical 3/6/7
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 12300 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
32 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
37
Rotatable Bonds
5
logP
4.0204
Complexity
137.9668
TPSA (Ų)
103.01
H-Bond Donors
1
H-Bond Acceptors
8
Ring Count
6