IDH1 Inhibitor 1 - ≥99% , CAS No.2234285-81-3

CAS: 2234285-81-3 Cat. No.: I647582 Molecular Weight: 450.39 PubChem CID: 137333448

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Overview

IDH1 Inhibitor 1 is a potent, orally bioavailable, brain-penetrant and selective mutant IDH1 inhibitor with IC 50 s of 0.021 μM, 0.045 μM, and 2.52 μM for IDH1 R132H , IDH1 R132C , and IDH1 WT , respectively Anticancer activity

In Vitro

IDH1 Inhibitor 1 (Compound 19) inhibits cellular HCT116-IDH1 R132H/+ with an IC 50 of 0.039 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

IDH1 Inhibitor 1 (Compound 19) inhibits 2-hydroxyglutarate (2-HG) production in a preclinical xenograft tumor model. IDH1 Inhibitor 1 is also profiled in a patient-derived IDH1 mutant HCT116-IDH1 R132H/+ mechanistic xenograft tumor model in mice to evaluate in vivo inhibition of 2-HG production. IDH1 Inhibitor 1, dosed orally at 150 mg/kg, inhibits new 2-HG production . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 0.021 μM (IDH1 R132H ), 0.045 μM (IDH1 R132C ), and 2.52 μM (IDH1 WT )

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

IDH1 Inhibitor 1 is a potent, orally bioavailable, brain-penetrant and selective mutant IDH1 inhibitor with IC 50 s of 0.021 μM, 0.045 μM, and 2.52 μM for IDH1 R132H , IDH1 R132C , and IDH1 WT , respectively. Anticancer activity.

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C1=CN(C=N1)C2=CC=C(C=C2)C(F)(F)F)NC3=NC=CC(=N3)N4C(COC4=O)CF
• IUPAC Name: (4R)-4-(fluoromethyl)-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
• InChIKey: ULTZLMKTFYRMFK-WFASDCNBSA-N
• INCHI: 1S/C20H18F4N6O2/c1-12(16-9-29(11-26-16)14-4-2-13(3-5-14)20(22,23)24)27-18-25-7-6-17(28-18)30-15(8-21)10-32-19(30)31/h2-7,9,11-12,15H,8,10H2,1H3,(H,25,27,28)/t12-,15-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CN(C=N1)C2=CC=C(C=C2)C(F)(F)F)NC3=NC=CC(=N3)N4[C@H](COC4=O)CF
• PubChem CID: 137333448
• Molecular Weight: 450.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Trifluoromethylbenzenes Secondary alkylarylamines Aminopyrimidines and derivatives Oxazolidinones N-substituted imidazoles Imidolactams Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Trifluoromethylbenzene - Secondary aliphatic/aromatic amine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Oxazolidinone - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Carbamic acid ester - Oxazolidine - Carbonic acid derivative - Oxacycle - Azacycle - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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 (3 Activities)

Discover Target: IDH1

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 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: DMSO : ≥ 100 mg/mL (222.03 mM)