ART558 - Moligand™,≥99% , CAS No.2603528-97-6

CAS: 2603528-97-6 Cat. No.: A648595 Formula: C₂₁H₂₁F₃N₄O₂ Peso molecolare: 418.41 PubChem CID: 156068882

GRADE & PURITY Moligand™, ≥99%

Synonyms

2-Pyrrolidinecarboxamide, 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-hydroxy-N-methyl-N-(3-methylphenyl)-, (2S,3R)- | (2S,3R)-1-(3-Cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl)-3-hydroxy-N-methyl-N-(m-tolyl)pyrrolidine-2-carboxamide

Storage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Shipped In

Wet ice

Panoramica

ART558 is a potent, selective, low molecular weight, allosteric DNA polymerase activity of Polθ inhibitor (IC50=7.9 nM). ART558 inhibits the primary Polθ-mediated DNA repair process, namely Theta-mediated end joining, without targeting non-homologous end joining.ART558 can be used for the research of cancer.

Specifications

Sinonimi

2-Pyrrolidinecarboxamide, 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-hydroxy-N-methyl-N-(3-methylphenyl)-, (2S,3R)- | (2S,3R)-1-(3-Cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl)-3-hydroxy-N-methyl-N-(m-tolyl)pyrrolidine-2-carboxamide

Specifiche e purezza

Moligand™,≥99%

Meccanismi biochimici e fisiologici

ART558 is a nanomolar potent, selective, low molecular weight, allosteric DNA polymerase activity of Polθ inhibitor ( IC 50 =7.9 nM). ART558 can be used for the research of cancer.

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Purezza

≥99%

Nomi e identificatori

• Sorrisi canonici: CC1=CC(=CC=C1)N(C)C(=O)C2C(CCN2C3=NC(=CC(=C3C#N)C(F)(F)F)C)O
• IUPAC Name: (2S,3R)-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-3-hydroxy-N-methyl-N-(3-methylphenyl)pyrrolidine-2-carboxamide
• InChIKey: YHMDHAMZFMNMTF-MSOLQXFVSA-N
• INCHI: 1S/C21H21F3N4O2/c1-12-5-4-6-14(9-12)27(3)20(30)18-17(29)7-8-28(18)19-15(11-25)16(21(22,23)24)10-13(2)26-19/h4-6,9-10,17-18,29H,7-8H2,1-3H3/t17-,18+/m1/s1
• Isomeri SMILES: CC1=CC(=CC=C1)N(C)C(=O)[C@@H]2[C@@H](CCN2C3=NC(=CC(=C3C#N)C(F)(F)F)C)O
• PubChem CID: 156068882
• Peso molecolare: 418.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Anilides Pyrrolidinecarboxamides Polyhalopyridines Dialkylarylamines 3-pyridinecarbonitriles Methylpyridines Hydroxypyridines Aminopyridines and derivatives 2-halopyridines N-acyl amines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Nitriles Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Anilide - 3-pyridinecarbonitrile - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - 2-halopyridine - Methylpyridine - Hydroxypyridine - Aminopyridine - Imidolactam - Benzenoid - Pyridine - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Tertiary amine - Secondary alcohol - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Nitrile - Carbonitrile - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

DLD-1 (17511 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO : 170 mg/mL (406.30 mM; Need ultrasonic)
• Sensibilità: light sensitive，Moisture sensitive
• Peso molecolare: 418.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 418.162 Da
• Monoisotopic Mass: 418.162 Da
• Topological Polar Surface Area: 80.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 679.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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