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Small Molecules & Compound Libraries
Signaling Pathways
Metabolic Enzyme/Protease
Isocitrate Dehydrogenase (IDH)
AG-120 (racemic) - 10mM in DMSO, high purity , CAS No.1448346-63-1

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

COA

Grade & Purity:

10mM in DMSO

Cas Number: 1448346-63-1
Molecular Weight: 582.96
PubChem CID: 89699486

In stock

Item Number

A421656

Grouped product items
SKU	Size	Availability	Price	Qty
A421656-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$141.90

Dehydrogenase Inhibitors

View related series

Compound libraries (12325) Lipid metabolism (1912)

Basic Description

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 Temp	Store at -80°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	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

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
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

Product Properties

ALogP	4.236
hba_count	4
HBD Count	1
Rotatable Bond	7

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

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

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
INCHI	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
InChIKey	WIJZXSAJMHAVGX-XADRRFQNSA-N
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
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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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 Å²
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

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