ITK antagonist , CAS No.1149753-56-9

CAS: 1149753-56-9 Cat. No.: I1452345 PubChem CID: 44201333

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ITK antagonist (compound 10 n) is a potent, orally active and selective ITK (Interleukin-2 inducible T-cell kinase) antagonist ( IC 50 =1 and 20 nM in different assays). ITK antagonist inhibits insulin receptor kinase (IRK) with an IC 50 of 160 nM.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C(C)(C)C)NCC1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=C(S3)C4=CNN=C4)CC(C)(C)O
• IUPAC Name: N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• InChIKey: MUAICZWSFWUFNA-INIZCTEOSA-N
• INCHI: 1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/m0/s1
• Isomeric SMILES: C[C@@H](C(C)(C)C)NCC1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=C(S3)C4=CNN=C4)CC(C)(C)O
• PubChem CID: 44201333

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Thiophene carboxamides 2-heteroaryl carboxamides Aralkylamines 2,5-disubstituted thiophenes N-substituted imidazoles Benzenoids Tertiary alcohols Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - 2-heteroaryl carboxamide - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Aralkylamine - 2,5-disubstituted thiophene - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Pyrazole - Thiophene - Tertiary alcohol - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary aliphatic amine - Carboxylic acid derivative - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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