TC13172 - Moligand™,≥98% , CAS No.2093393-05-4

CAS: 2093393-05-4 Cat. No.: T646263 Molecular Weight: 388.40 EC Number: 827-170-6

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-(3-(3-Hydroxyphenyl)prop-2-yn-1-yl)-1,7-dimethyl-8-(methylsulfonyl)-3,7-dihydro-1H-purine-2,6-dione | ZB1558 | 3-[3-(3-hydroxyphenyl)prop-2-yn-1-yl]-8-methanesulfonyl-1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | GLXC-26267 | TC 13172; TC-13172

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

TC13172 is a mixed lineage kinase domain-like protein ( MLKL ) inhibitor with an EC 50 value of 2 nM for HT-29 cells

Specifications

Synonyms

3-(3-(3-Hydroxyphenyl)prop-2-yn-1-yl)-1, 7-dimethyl-8-(methylsulfonyl)-3, 7-dihydro-1H-purine-2, 6-dione | ZB1558 | 3-[3-(3-hydroxyphenyl)prop-2-yn-1-yl]-8-methanesulfonyl-1, 7-dimethyl-2, 3, 6, 7-tetrahydro-1H-purine-2, 6-dione | GLXC-26267 | TC 13172; TC-13172

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

TC13172 is a mixed lineage kinase domain-like protein ( MLKL ) inhibitor with an EC 50 value of 2 nM for HT-29 cells.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C2=C(N=C1S(=O)(=O)C)N(C(=O)N(C2=O)C)CC#CC3=CC(=CC=C3)O
• IUPAC Name: 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
• InChIKey: ZTQLCNOQWGSELY-UHFFFAOYSA-N
• INCHI: 1S/C17H16N4O5S/c1-19-13-14(18-16(19)27(3,25)26)21(17(24)20(2)15(13)23)9-5-7-11-6-4-8-12(22)10-11/h4,6,8,10,22H,9H2,1-3H3
• Isomeric SMILES: CN1C2=C(N=C1S(=O)(=O)C)N(C(=O)N(C2=O)C)CC#CC3=CC(=CC=C3)O
• Molecular Weight: 388.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyrimidones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids N-substituted imidazoles Benzene and substituted derivatives Vinylogous amides Sulfones Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - Purinone - 6-oxopurine - Alkaloid or derivatives - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyrimidone - Phenol - Benzenoid - Pyrimidine - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Sulfonyl - Sulfone - Imidazole - Azole - Urea - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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)

HT-29 (80576 Activities)

Explore this target

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

Associated Targets(non-human)

MEF (1005 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 25 mg/mL (64.37 mM; Need ultrasonic)
• Molecular Weight: 388.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 388.084 Da
• Monoisotopic Mass: 388.084 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 795.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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