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UPF-648 (sodium salt)

CAT: 0804-HY-15600BSize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-15600BSize:1 Each
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Description
UPF-648 sodium salt is an effective inhibitor of kynurenine 3-monooxygenase (KMO), achieving approximately 81% inhibition at a concentration of 1uM, with no inhibitory effect on kynurenine aminotransferase (KAT) .
CAS Number
1465017-87-1
UNSPSC
12352005
Target
Aryl Hydrocarbon Receptor
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/UPF-648-sodium-salt.html
Solubility
10 mM in DMSO
Smiles
ClC1=C(Cl)C=CC(C([C@@]2([H])C[C@]2([H])C([O-])=O)=O)=C1.[Na+]
Molecular Formula
C11H7Cl2NaO3
Molecular Weight
281.07
References & Citations
[1]Amori L, et al. On the relationship between the two branches of the kynurenine pathway in the rat brain in vivo. J Neurochem. 2009 Apr;109 (2) :316-25.|[2]Ceresoli-Borroni G, et al. Perinatal kynurenine 3-hydroxylase inhibition in rodents: pathophysiological implications. J Neurosci Res. 2007 Mar;85 (4) :845-54.|[3]Amaral M, et al. Structural basis of kynurenine 3-monooxygenase inhibition. Nature. 2013 Apr 18;496 (7445) :382-5.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

UPF-648 (sodium salt)
CAS Number1465017-87-1
PubChem CID92044390
IUPAC Namesodium trans-(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylate
Molecular FormulaC11H7Cl2NaO3
Molecular Weight281.06
Topological Polar Surface Area57.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity324
SMILES
C1[C@@H]([C@H]1C(=O)[O-])C(=O)C2=CC(=C(C=C2)Cl)Cl.[Na+]
InChI
InChI=1S/C11H8Cl2O3.Na/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16;/h1-3,6-7H,4H2,(H,15,16);/q;+1/p-1/t6-,7-;/m0./s1
InChIKey
DBXRQPXNFMACQA-LEUCUCNGSA-M
Chemical Structure
2D Structure
2D structure of UPF-648 (sodium salt)
CAS: 1465017-87-1
CID: 92044390
Formula: C11H7Cl2NaO3
MW: 281.06
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight281.06
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass279.9669938
Monoisotopic Mass279.9669938
Topological Polar Surface Area57.2 Ų
Heavy Atom Count17
Formal Charge0
Complexity324
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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