ABC99 - ≥99% , CAS No.2331255-53-7

CAS: 2331255-53-7 Cat. No.: A650196 Formula: C₂₂H₂₁ClN₄O₅ Peso molecolare: 456.88 PubChem CID: 134817170

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

ABC99 is an N-hydroxyhydantoin (NHH) carbamate that selectively inhibits the Wnt-deacylating enzyme NOTUM ( IC 50 =13 nM). ABC99 preserves Wnt3A signaling in the presence of NOTUM

In Vitro

ABC99 (0.1~10 μΜ; 2 hours; SW620 cells) inhibits NOTUM in a concentration-dependent manner. ABC99 preserves Wnt-3A activity in the presence of NOTUM in a concentration-dependent manner. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Western Blot AnalysisCell Line: SW620 cells Concentration: 0.1~10 μΜ Incubation Time: 2 hours Result: Inhibited NOTUM in a concentration-dependent manner.

Form:Solid

IC50& Target:IC50: 13 nM (Notum)

Specifications

Specifiche e purezza

≥99%

Meccanismi biochimici e fisiologici

ABC99 is an N-hydroxyhydantoin (NHH) carbamate that selectively inhibits the Wnt-deacylating enzyme NOTUM ( IC 50 =13 nM). ABC99 preserves Wnt3A signaling in the presence of NOTUM.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Tipo di azione

INHIBITOR

Purezza

≥99%

Nomi e identificatori

• Sorrisi canonici: C1CN2C(CN1CC3=CC=C(C=C3)Cl)C(=O)N(C2=O)OC(=O)N4CCOC5=CC=CC=C54
• IUPAC Name: [7-[(4-chlorophenyl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate
• InChIKey: OZPZCETZTBBQBO-UHFFFAOYSA-N
• INCHI: 1S/C22H21ClN4O5/c23-16-7-5-15(6-8-16)13-24-9-10-25-18(14-24)20(28)27(21(25)29)32-22(30)26-11-12-31-19-4-2-1-3-17(19)26/h1-8,18H,9-14H2
• Isomeri SMILES: C1CN2C(CN1CC3=CC=C(C=C3)Cl)C(=O)N(C2=O)OC(=O)N4CCOC5=CC=CC=C54
• PubChem CID: 134817170
• Peso molecolare: 456.88

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones
• Direct Parent: Hydantoins
• Alternative Parents: Benzoxazines Benzomorpholines Alpha amino acids and derivatives Imidazopyrazines Phenylmethylamines Benzylamines N-alkylpiperazines Chlorobenzenes Aralkylamines Alkyl aryl ethers Aryl chlorides Dicarboximides Trialkylamines Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydantoin - Benzoxazine - Benzomorpholine - Alpha-amino acid or derivatives - Imidazopyrazine - Phenylmethylamine - Benzylamine - Aralkylamine - N-alkylpiperazine - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Piperazine - Oxazinane - 1,4-diazinane - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Dicarboximide - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Amino acid or derivatives - Oxacycle - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
• 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

Obiettivi associati (umani)

NOTUM Tchem Palmitoleoyl-protein carboxylesterase NOTUM (3 Activities)

Discover Target: NOTUM

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PPT1 Tbio Palmitoyl-protein thioesterase 1 (6 Activities)

Discover Target: PPT1

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

Obiettivi associati (non umani)

Abhd6 Monoacylglycerol lipase ABHD6 (221 Activities)

Discover Target: Abhd6

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO : 25 mg/mL (54.72 mM; ultrasonic and heat to 80°C)
• Peso molecolare: 456.900 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 456.12 Da
• Monoisotopic Mass: 456.12 Da
• Topological Polar Surface Area: 82.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 746.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1