Molecular Details
DICL_CP_0372676
- ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0372676
PubChem CID
Molecular Formula
C19H35N3O6 Molecular Weight
401.504 g/mol
Synonyms/Alias
[112105-54-1; [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER; Ro-31-4724; CHEMBL92608; ro-314724; ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-meth...
InChI Key
XKRONJXEXGFBRZ-ZNMIVQPWSA-N
InChI
InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-...
IUPAC Name
ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate
CAS Number
112105-54-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
63 62 0 0 0 0 0 0 0 0999 V2000
6.2128 0.3402 1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0647 -1.1525 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 -1.438...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 3
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 13 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
Not specified
Temperature
Not mention
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
treatment of pain
References
Computed Properties
Heavy Atom Count
28
Rotatable Bonds
12
logP
1.1429
Complexity
103.1146
TPSA (Ų)
133.83
H-Bond Donors
4
H-Bond Acceptors
6
Ring Count
0