Molecular Details
DICL_CP_0332826
- (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0332826
PubChem CID
Molecular Formula
C19H25NO3 Molecular Weight
315.413 g/mol
Synonyms/Alias
[Mitiglinide; 145375-43-5; Mitiglinide [INN]; Mitiglinide calcium; Kad-1229; D86I0XLB13; (2S)-4-[(3aR;7aS)-1;3;3a;4;5;6;7;7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid; KAD 1229; (2S)-4-[(3aS...
InChI Key
WPGGHFDDFPHPOB-BBWFWOEESA-N
InChI
InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15...
IUPAC Name
(2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid
CAS Number
145375-43-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
48 50 0 0 0 0 0 0 0 0999 V2000
5.1945 -1.3030 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8214 -1.2191 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 -0.407...
Experimental Data
Activity Data
Target Ion Channel
G protein activated inward rectifier potassium channel 1 (Kir3.1) (F137SY146A)
Uniprot Accession Number
Function
Inactive
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
No effect
Experimental Conditions
pH
pH 7.4
Holding Potential
−120 to 40 mV mV
Temperature
Not mention
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
23
Rotatable Bonds
5
logP
2.9686
Complexity
87.9168
TPSA (Ų)
57.61
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
3