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GluN1/3A-IN-2

CAT: 0804-HY-175442-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-175442-01Size:5 mg
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Description
GluN1/3A-IN-2 (Compound DD-1) is a selective GluN1/GluN3A NMDA receptor inhibitor with an IC50 of 1.26 μM for GluN1/GluN3A NMDA receptor. GluN1/3A-IN-2 can be used for neurological and psychiatric disorders research[1].
CAS Number
887220-24-8
UNSPSC
12352005
Target
IGluR
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Field of Research
Neurological Disease
Purity
99.64
Smiles
OC1=C(C(C2=CC=CC=C2Cl)N3CCN(C4=CC=C(F)C=C4)CC3)SC5=NC(C6=CC=CO6)=NN51
Molecular Formula
C25H21ClFN5O2S
Molecular Weight
509.98
References & Citations
[1]Li SW, et al. Discovery of selective GluN1/GluN3A NMDA receptor inhibitors using integrated AI and physics-based approaches. Acta Pharmacol Sin. 2025 Jul 14.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
NMDA Receptor

Chemical Information

5-((2-Chlorophenyl)(4-(4-fluorophenyl)piperazin-1-yl)methyl)-2-(furan-2-yl)thiazolo[3,2-b][1,2,4]triazol-6-ol
CAS Number887220-24-8
PubChem CID16810247
IUPAC Name5-[(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
Molecular FormulaC25H21ClFN5O2S
Molecular Weight510.0
XLogP5.5
Topological Polar Surface Area98.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity713
SMILES
C1CN(CCN1C2=CC=C(C=C2)F)C(C3=CC=CC=C3Cl)C4=C(N5C(=NC(=N5)C6=CC=CO6)S4)O
InChI
InChI=1S/C25H21ClFN5O2S/c26-19-5-2-1-4-18(19)21(31-13-11-30(12-14-31)17-9-7-16(27)8-10-17)22-24(33)32-25(35-22)28-23(29-32)20-6-3-15-34-20/h1-10,15,21,33H,11-14H2
InChIKey
FVBYHOHZZRLYMW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-((2-Chlorophenyl)(4-(4-fluorophenyl)piperazin-1-yl)methyl)-2-(furan-2-yl)thiazolo[3,2-b][1,2,4]triazol-6-ol
CAS: 887220-24-8
CID: 16810247
Formula: C25H21ClFN5O2S
MW: 510.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.0
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass509.1088520
Monoisotopic Mass509.1088520
Topological Polar Surface Area98.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity713
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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