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MGluR5 antagonist-1

CAT: 0013-GTR19218489-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218489-01Size:5 mg
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Description
Compound 10 (mGluR5 antagonist-1) is a potent and selective metabotropic glutamate receptor 5 inhibitor with an IC50 of 11.5 nM. This small molecule is a valuable research tool for studying mGluR5 function in vitro and for investigating potential antidepressant mechanisms in preclinical models.
CAS Number
2761424-76-2
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
O=C (NC1=CC=C (OC) C=C1) C2=CC=3C (C#CC=4C=CC=CC4) =NC=NC3N2C
Molecular Formula
C23H18N4O2
Molecular Weight
382.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

mGluR5 antagonist-1
CAS Number2761424-76-2
PubChem CID162692137
IUPAC NameN-(4-methoxyphenyl)-7-methyl-4-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
Molecular FormulaC23H18N4O2
Molecular Weight382.4
XLogP3.8
Topological Polar Surface Area69
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity627
SMILES
CN1C(=CC2=C(N=CN=C21)C#CC3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)OC
InChI
InChI=1S/C23H18N4O2/c1-27-21(23(28)26-17-9-11-18(29-2)12-10-17)14-19-20(24-15-25-22(19)27)13-8-16-6-4-3-5-7-16/h3-7,9-12,14-15H,1-2H3,(H,26,28)
InChIKey
OIYWWKBIBPZHKJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of mGluR5 antagonist-1
CAS: 2761424-76-2
CID: 162692137
Formula: C23H18N4O2
MW: 382.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.4
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass382.14297583
Monoisotopic Mass382.14297583
Topological Polar Surface Area69 Ų
Heavy Atom Count29
Formal Charge0
Complexity627
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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