AGI-5198 - Moligand™, ≥98% , Inhibitor of isocitrate dehydrogenase (NADP(+)) 1, CAS No.1355326-35-0, Inhibitor of isocitrate dehydrogenase (NADP(+)) 1

CAS: 1355326-35-0 Cat. No.: A126546 Molecular Weight: 462.56 EC Number: 806-071-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

HMS3653K15 | N-cyclohexyl-2-(N-(3-fluorophenyl)-2-(2-methyl-1H-imidazol-1-yl)acetamido)-2-o-tolylacetamide | AKOS026674117 | AGI 5198 | 1355326-35-0 | SMR004701328 | NSC773096 | NSC-773096 | SW220036-1 | DTXSID30718166 | EX-A171 | FT-0768624 | AC-35827 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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.

Specifications

Synonyms

HMS3653K15 | N-cyclohexyl-2-(N-(3-fluorophenyl)-2-(2-methyl-1H-imidazol-1-yl)acetamido)-2-o-tolylacetamide | AKOS026674117 | AGI 5198 | 1355326-35-0 | SMR004701328 | NSC773096 | NSC-773096 | SW220036-1 | DTXSID30718166 | EX-A171 | FT-0768624 | AC-35827 |

Specifications & Purity

Moligand™, ≥98%

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

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=CN=C4C
• IUPAC Name: N-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
• InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
• 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)
• 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=

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

• 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

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 (16 Activities)

Discover Target: IDH1

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

HT-1080 (3966 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U-87 MG (3946 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsomes (16955 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Gck Hexokinase type IV (278 Activities)

Discover Target: Gck

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDCK (10148 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Idh2 Isocitrate dehydrogenase [NADP], mitochondrial (1 Activities)

Discover Target: Idh2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 23.13, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 4.63, Max Conc. mM: 10
• 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

References

1. Songlei Zhou, Fenfen Ma, Jianing Gong, Yukun Huang, Yu Chen, Shiqiang Tong, Zheng Cheng, Yinzhe Sun, Xiaoying Xie, Tongtong Zhang, Xin Luan, Huiping Lu, Hongzhuan Chen, Jun Chen.  (2025)  Immuno-Initiator Rectifies Immunodeficiency to Restore Immune Function and Potentiate Immunotherapy against IDH Mutant Glioma.  ACS Nano,      [PMID:40679872] [10.1021/acsnano.5c09310]