AG-120 (racemic) - 10mM in DMSO , CAS No.1448346-63-1

CAS: 1448346-63-1 Cat. No.: A421656 Molecular Weight: 582.96

GRADE & PURITY 10mM in DMSO

Synonyms

Glycinamide,1-​(4-​cyano-​2-​pyridinyl)​-​5-​oxo-​L-​prolyl-​2-​(2-​chlorophenyl)​-​N-​(3,​3-​difluorocyclobutyl)​-​N2-​(5-​fluoro-​3-​pyridinyl)​-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

AG-120 (racemic) AG-120 (racemic), the racemic mixture of AG-120, is an orally available inhibitor of isocitrate dehydrogenase type 1 (IDH1) with potential antineoplastic activity.

Targets

IDH1

Specifications

Synonyms

Glycinamide, 1-​(4-​cyano-​2-​pyridinyl)​-​5-​oxo-​L-​prolyl-​2-​(2-​chlorophenyl)​-​N-​(3, ​3-​difluorocyclobutyl)​-​N2-​(5-​fluoro-​3-​pyridinyl)​-

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

AG-120 (racemic), the racemic mixture of AG-120, is an orally available inhibitor of isocitrate dehydrogenase type 1 (IDH1) with potential antineoplastic activity.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Product Properties

• ALogP: 4.236
• hba_count: 4
• HBD Count: 1
• Rotatable Bond: 7

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N
• IUPAC Name: (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
• InChIKey: WIJZXSAJMHAVGX-XADRRFQNSA-N
• INCHI: 1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25?/m0/s1
• Isomeric SMILES: C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N
• Molecular Weight: 582.96
• Reaxy-Rn: 39859942
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39859942&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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 Phenylacetamides Pyrrolidinecarboxamides Chlorobenzenes Pyrrolidine-2-ones Pyridines and derivatives Aryl chlorides Aryl fluorides Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Nitriles Azacyclic compounds Organic oxides Carbonyl compounds Organochlorides Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Phenylacetamide - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Pyrrolidone - 2-pyrrolidone - Benzenoid - Imidolactam - Pyrrolidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organonitrogen compound - Carbonyl group - Cyanide - Organic oxygen compound - Organooxygen compound - Alkyl halide - Organic nitrogen compound - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organofluoride - Aromatic heteromonocyclic compound
• Description: 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

Associated Targets(Human)

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (1 Activities)

Discover Target: IDH1

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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 171.538355976396
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 583.000 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 582.139 Da
• Monoisotopic Mass: 582.139 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1