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GNE 5729

CAT: 0804-HY-107409-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-107409-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
GNE 5729 is a brain permeable positive allosteric modulator of NMDAR, with an EC50 of 37 nM for GluN2A, 4.7 and 9.5 μM for GluN2C and GluN2D, respectively.
CAS Number
2026635-66-3
UNSPSC
12352005
Target
IGluR
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Applications
Neuroscience-Neurodegeneration
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/GNE_5729.html
Purity
99.05
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
ClC1=C([C@H]2[C@H](C#N)C2)N3C(C=C1)=NC(CN4N=C(C(F)(F)F)C=C4Cl)=CC3=O
Molecular Formula
C17H10Cl2F3N5O
Molecular Weight
428.20
References & Citations
[1]Villemure E, et al. GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile. ACS Med Chem Lett. 2016 Oct 31;8 (1) :84-89.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
NMDA Receptor

Chemical Information

cis-(1R,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CAS Number2026635-66-3
PubChem CID122630795
IUPAC Namecis-(1R,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
Molecular FormulaC17H10Cl2F3N5O
Molecular Weight428.2
XLogP2.2
Topological Polar Surface Area74.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity900
SMILES
C1[C@H]([C@@H]1C2=C(C=CC3=NC(=CC(=O)N32)CN4C(=CC(=N4)C(F)(F)F)Cl)Cl)C#N
InChI
InChI=1S/C17H10Cl2F3N5O/c18-11-1-2-14-24-9(7-26-13(19)5-12(25-26)17(20,21)22)4-15(28)27(14)16(11)10-3-8(10)6-23/h1-2,4-5,8,10H,3,7H2/t8-,10+/m0/s1
InChIKey
GPMGDUIAVSFGGH-WCBMZHEXSA-N
Chemical Structure
2D Structure
2D structure of cis-(1R,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CAS: 2026635-66-3
CID: 122630795
Formula: C17H10Cl2F3N5O
MW: 428.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.2
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass427.0214498
Monoisotopic Mass427.0214498
Topological Polar Surface Area74.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity900
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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