TES-991 - ≥99% , CAS No.1883602-20-7

CAS: 1883602-20-7 Cat. No.: T646590 Summenformel: C₁₇H₁₁N₇OS₂ Molekulargewicht: 393.45 PubChem CID: 137142884

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

TES-991 is a potent and selective human α‑Amino-β-carboxymuconate-ε-semialdehyde Decarboxylase (ACMSD) inhibitor, with an IC 50 of 3 nM.

In Vitro

TES-991 (compounds 21) is able to significantly increase intracellular NAD + levels, providing further proof of their mechanism of action. TES-991 shows an inhibition of cytochrome P450 2C19, suggesting a possible involvement of the 2H-tetrazole motif in this interaction. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

After the intravenous administration of 0.5 mg/kg, TES-991 (compound 21) shows low blood clearance, with low volumes of distribution and halflives (t 1/2 ) of about 4.0 and 5.0 h, respectively, although after oral administration at 5 mg/kg, the blood concentrations of TES-991 is quantifiable for up to 8 h. A moderate systemic exposure is observed for the 2H-tetrazole analogue, TES-991, a good systemic exposure is recorded for the free acid . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 3 nM (hACMSD)

Specifications

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

TES-991 is a potent and selective human α‑Amino-β-carboxymuconate-ε-semialdehyde Decarboxylase (ACMSD) inhibitor, with an IC 50 of 3 nM.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC(=C1)C2=NNN=N2)CSC3=NC(=C(C(=O)N3)C#N)C4=CC=CS4
• IUPAC Name: 6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
• InChIKey: VCDQAPTULMMFKX-UHFFFAOYSA-N
• INCHI: 1S/C17H11N7OS2/c18-8-12-14(13-5-2-6-26-13)19-17(20-16(12)25)27-9-10-3-1-4-11(7-10)15-21-23-24-22-15/h1-7H,9H2,(H,19,20,25)(H,21,22,23,24)
• Isomere SMILES: C1=CC(=CC(=C1)C2=NNN=N2)CSC3=NC(=C(C(=O)N3)C#N)C4=CC=CS4
• PubChem CID: 137142884
• Molekulargewicht: 393.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Pyrimidones Alkylarylthioethers Hydropyrimidines Benzene and substituted derivatives Thiophenes Heteroaromatic compounds Lactams Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Aryl thioether - Alkylarylthioether - Pyrimidone - Benzenoid - Pyrimidine - Hydropyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Lactam - Azacycle - Sulfenyl compound - Thioether - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
• 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

Zugehörige Ziele (menschlich)

CYP2C19 Tchem Cytochrome P450 2C19 (1 Activities)

Discover Target: CYP2C19

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

ACMSD Tchem 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (3 Activities)

Discover Target: ACMSD

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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

HepG2 (196354 Activities)

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

Liver (3974 Activities)

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

ACMSD Tchem 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (133 Activities)

Discover Target: ACMSD

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

Zugehörige Ziele (nicht menschlich)

Mus musculus (284745 Activities)

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

Blood (6 Activities)

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

Kidney (1278 Activities)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 62.5 mg/mL (158.85 mM; Need ultrasonic)

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1883602-20-7, the molecular formula is C17H11N7OS2, and the molecular weight is 393.45 g/mol. InChIKey VCDQAPTULMMFKX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.