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AGI-5198 - 10mM in DMSO, high purity , CAS No.1355326-35-0, Inhibitor of isocitrate dehydrogenase (NADP(+)) 1

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A421351
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A421351-1ml
1ml
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$172.90

Potent and selective inhibitor of mutant isocitrate dehydrogenase 1 (mIDH1)

Basic Description

Synonyms AGI-5198 | 1355326-35-0 | IDH-C35 | N-cyclohexyl-2-(N-(3-fluorophenyl)-2-(2-methyl-1H-imidazol-1-yl)acetamido)-2-(o-tolyl)acetamide | AGI 5198 | N-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide | N-cyclohexyl-2-(N-(3-fl
Specifications & Purity Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms Potent and selective inhibitor of mutant isocitrate dehydrogenase 1 (mIDH1; IC50= 70 nM). Selective for mIDH1 over wild-type IDH1 and IDH2. Inhibits production of oncometabolite D-2 hydroxyglutarate. Attenuates growth of glioma cells containing mIDH1, but
Storage Temp Store at -80°C
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This product requires cold chain shipping. Ground and other economy services are not available.
Grade Moligand™
Action Type INHIBITOR
Mechanism of action Inhibitor of isocitrate dehydrogenase (NADP(+)) 1
Product Description

AGI-5198 is the first highly potent and selective inhibitor of IDH1 R132H/R132C mutants with IC50 of 0.07 μM/0.16 μM.
AGI-5198(IDH C35) is a novel R132H-IDH1 inhibitor, identified through a high-throughput screen blocked R132H-IDH1 activity in a dose-dependent manner.

Taxonomic Classification

Taxonomy Tree

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
Direct Parent Alpha amino acids and derivatives
Alternative Parents Phenylacetamides  Anilides  Toluenes  Fluorobenzenes  N-substituted imidazoles  Aryl fluorides  Tertiary carboxylic acid amides  Heteroaromatic compounds  Secondary carboxylic acid amides  Azacyclic compounds  Organonitrogen compounds  Organofluorides  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular Framework Aromatic heteromonocyclic compounds
Substituents Alpha-amino acid or derivatives - Phenylacetamide - Anilide - Halobenzene - Fluorobenzene - Toluene - Aryl fluoride - Aryl halide - N-substituted imidazole - Monocyclic benzene moiety - Benzenoid - Azole - Imidazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
Description This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
External Descriptors Not available

Associated Targets(Human)

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (16 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
HT-1080 (3966 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MCF7 (126967 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
U-87 MG (3946 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
A549 (127892 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Liver microsomes (16955 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Gck Hexokinase type IV (278 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Mus musculus (284745 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MDCK (10148 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Plasma (328 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Idh2 Isocitrate dehydrogenase [NADP], mitochondrial (1 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

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 N-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
INCHI InChI=1S/C27H31FN4O2/c1-19-9-6-7-14-24(19)26(27(34)30-22-11-4-3-5-12-22)32(23-13-8-10-21(28)17-23)25(33)18-31-16-15-29-20(31)2/h6-10,13-17,22,26H,3-5,11-12,18H2,1-2H3,(H,30,34)
InChIKey FNYGWXSATBUBER-UHFFFAOYSA-N
Smiles CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=CN=C4C
Isomeric SMILES CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=CN=C4C
WGK Germany 3
Molecular Weight 462.56
Reaxy-Rn 22189270
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22189270&ln=

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

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

Chemical and Physical Properties

Molecular Weight 462.600 g/mol
XLogP3 4.900
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 7
Exact Mass 462.243 Da
Monoisotopic Mass 462.243 Da
Topological Polar Surface Area 67.200 Ų
Heavy Atom Count 34
Formal Charge 0
Complexity 686.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
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

Solution Calculators

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