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AG-120 (racemic) - 98%, high purity , CAS No.1448346-63-1
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
≥98%
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 -20°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
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.
Product Properties
ALogP
4.236
hba_count
4
HBD Count
1
Rotatable Bond
7
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504772549
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504772549
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)
Chemical and Physical Properties
Solubility
Solubility (25°C) In vitro DMSO: 100 mg/mL (171.53 mM); Ethanol: 100 mg/mL (171.53 mM); Water: Insoluble;
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
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G2220241