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MGAT3/4-IN-1

CAT: 0804-HY-146280Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146280Size:1 Each
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Description
MGAT3/4-IN-1 (compound 19b) is a potent mGAT3/mGAT4 inhibitor, with pIC50 values of 5.31 and 5.24, respectively. mGAT3/4-IN-1 exhibits a significant tactile allodynia reduction in diabetic neuropathic mice[1].
CAS Number
2556833-57-7
UNSPSC
12352005
Target
GABA Receptor
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/mgat3-4-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(C(CCO)N(CC/C=C(C1=C(C)C=CS1)\C2=C(C)C=CS2)C)NCC3=C(Cl)C=CC=C3
Molecular Formula
C26H31ClN2O2S2
Molecular Weight
503.12
References & Citations
[1]Zaręba P, et al. Novel mouse GABA uptake inhibitors with enhanced inhibitory activity toward mGAT3/4 and their effect on pain threshold in mice. Eur J Med Chem. 2020 Feb 15;188:111920.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

mGAT3/4-IN-1
CAS Number2556833-57-7
PubChem CID162674179
IUPAC Name2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2-chlorophenyl)methyl]-4-hydroxybutanamide
Molecular FormulaC26H31ClN2O2S2
Molecular Weight503.1
XLogP6.1
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity628
SMILES
CC1=C(SC=C1)C(=CCCN(C)C(CCO)C(=O)NCC2=CC=CC=C2Cl)C3=C(C=CS3)C
InChI
InChI=1S/C26H31ClN2O2S2/c1-18-11-15-32-24(18)21(25-19(2)12-16-33-25)8-6-13-29(3)23(10-14-30)26(31)28-17-20-7-4-5-9-22(20)27/h4-5,7-9,11-12,15-16,23,30H,6,10,13-14,17H2,1-3H3,(H,28,31)
InChIKey
IJIMBHRRVMFBCK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of mGAT3/4-IN-1
CAS: 2556833-57-7
CID: 162674179
Formula: C26H31ClN2O2S2
MW: 503.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.1
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass502.1515483
Monoisotopic Mass502.1515483
Topological Polar Surface Area109 Ų
Heavy Atom Count33
Formal Charge0
Complexity628
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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