UBP 301 - ≥98%(HPLC) , CAS No.569371-10-4

CAS: 569371-10-4 Cat. No.: U288472 Molecular Weight: 459.20 PubChem CID: 6604913

GRADE & PURITY ≥98%(HPLC)

Synonyms

(αS)-α-Amino-3-[(4-carboxyphenyl)methyl]-3,4-dihydro-5-iodo-2,4-dioxo-1(2H)-pyrimidinepropanoic acid

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

UBP301 is a potent and selective kainate receptor antagonist with IC50 and KD values of 164 μM and 5.94 μM, respectively. UBP301 is 30 times more selective to chloric acid receptors than AMPA receptors. UBP301 is a derivative of Willardiine

Specifications

Synonyms

(αS)-α-Amino-3-[(4-carboxyphenyl)methyl]-3, 4-dihydro-5-iodo-2, 4-dioxo-1(2H)-pyrimidinepropanoic acid

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent kainate receptor antagonist (apparent Kd= 5.94μM). Displays ~ 30-fold selectivity over AMPA receptors.

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)I)C(=O)O
• IUPAC Name: 4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
• InChIKey: JHSYCOCOIYSZGI-NSHDSACASA-N
• INCHI: 1S/C15H14IN3O6/c16-10-6-18(7-11(17)14(23)24)15(25)19(12(10)20)5-8-1-3-9(4-2-8)13(21)22/h1-4,6,11H,5,7,17H2,(H,21,22)(H,23,24)/t11-/m0/s1
• Isomeric SMILES: C1=CC(=CC=C1CN2C(=O)C(=CN(C2=O)C[C@@H](C(=O)O)N)I)C(=O)O
• PubChem CID: 6604913
• Molecular Weight: 459.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids
              • Level8 L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Benzoic acids Benzoyl derivatives Pyrimidones Halopyrimidines Aryl iodides Hydropyrimidines Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Ureas Amino acids Lactams Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organoiodides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: L-alpha-amino acid - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Pyrimidone - Halopyrimidine - Aryl iodide - Aryl halide - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Pyrimidine - Dicarboxylic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Amino acid - Urea - Lactam - Carboxylic acid - Organoheterocyclic compound - Azacycle - Amine - Primary aliphatic amine - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GRIK1 Tclin Glutamate receptor ionotropic kainate 1 (340 Activities)

Discover Target: GRIK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Grik2 Glutamate receptor ionotropic kainate 2 (298 Activities)

Discover Target: Grik2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 2.3, Max Conc. mM: 5 with gentle warming
• Sensitivity: Moisture sensitive；light sensitive
• Molecular Weight: 459.190 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 458.993 Da
• Monoisotopic Mass: 458.993 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 614.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1