AFM-30a , CAS No.2095107-57-4

CAS: 2095107-57-4 Cat. No.: A1429880 PubChem CID: 134580796

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AFM-30a is a potent protein arginine deiminase 2 (PAD2) inhibitor and has excellent PAD2-selectivity. AFM-30a binds to PAD2 with an EC 50 value of 9.5 μM. AFM-30a also inhibits H3 citrullination with an EC 50 value of 0.4 μM. AFM-30a can be used for the research of certain cancers and a variety of autoimmune diseases including rheumatoid arthritis (RA), multiple sclerosis, lupus, and ulcerative colitis.

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: CN1C2=C(C(=CC=C2)OC)N=C1C(CCCN=C(CF)N)NC(=O)C3=CC=CC4=C3C(=O)NC4
• IUPAC Name: N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
• InChIKey: DMTSALXYYYZIBF-INIZCTEOSA-N
• INCHI: 1S/C24H27FN6O3/c1-31-17-9-4-10-18(34-2)21(17)30-22(31)16(8-5-11-27-19(26)12-25)29-23(32)15-7-3-6-14-13-28-24(33)20(14)15/h3-4,6-7,9-10,16H,5,8,11-13H2,1-2H3,(H2,26,27)(H,28,33)(H,29,32)/t16-/m0/s1
• Isomeric SMILES: CN1C2=C(C(=CC=C2)OC)N=C1[C@H](CCCN=C(CF)N)NC(=O)C3=CC=CC4=C3C(=O)NC4
• PubChem CID: 134580796

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles Benzimidazoles Anisoles Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Benzimidazole - Anisole - Alkyl aryl ether - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Imidazole - Azole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboximidamide - Ether - Carboxylic acid derivative - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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