IDH889 - Moligand™,≥98% , CAS No.1429179-07-6

CAS: 1429179-07-6 Cat. No.: I650995 분자식: C₂₃H₂₅FN₆O₂ 분자량: 436.48 PubChem CID: 71542286

GRADE & PURITY Moligand™, ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

개요

IDH889 is an brain penetrant, allosteric and mutant specific inhibitor of isocitrate dehydrogenase 1 (IDH1). IDH889 has potent selectivity for IDH1 R132* mutations, with IC50s of 0.02 μM, 0.072 μM and 1.38 μM for IDH1R132H, IDH1R132C and IDH1wt, respectively. IDH889 shows potent cellular inhibition of R-2-hydroxyglutarate (2-HG) production with an IC50 of 0.014 μM

Specifications

사양 및 순도

Moligand™,≥98%

생화학 및 생리적 메커니즘

IDH889 is an orally available, brain penetrant, allosteric and mutant specific inhibitor of isocitrate dehydrogenase 1 (IDH1) . IDH889 has potent selectivity for IDH1 R132* mutations, with IC 50 s of 0.02 μM, 0.072 μM and 1.38 μM for IDH1 R132H , IDH1 R13

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CC1=C(C=CC(=C1)C2=CN=C(N=C2)C(C)NC3=NC=CC(=N3)N4C(COC4=O)C(C)C)F
• IUPAC Name: (4S)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• InChIKey: JDCYIMQAIKEACU-HNAYVOBHSA-N
• INCHI: 1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1
• 이성체 SMILES: CC1=C(C=CC(=C1)C2=CN=C(N=C2)[C@H](C)NC3=NC=CC(=N3)N4[C@H](COC4=O)C(C)C)F
• PubChem CID: 71542286
• 분자량: 436.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Toluenes Fluorobenzenes Aminopyrimidines and derivatives Oxazolidinones Imidolactams Aryl fluorides Heteroaromatic compounds Carbamate esters Oxacyclic compounds Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylpyrimidine - Aminopyrimidine - Fluorobenzene - Halobenzene - Toluene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Oxazolidinone - Imidolactam - Benzenoid - Heteroaromatic compound - Oxazolidine - Carbamic acid ester - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

관련 대상(인간)

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)

관련 대상(비인간)

Rattus norvegicus (775804 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 200 mg/mL (458.21 mM; Need ultrasonic)
• 감도: light sensitive
• 분자량: 436.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 436.202 Da
• Monoisotopic Mass: 436.202 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 632.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1429179-07-6, the molecular formula is C23H25FN6O2, and the molecular weight is 436.48 g/mol. InChIKey JDCYIMQAIKEACU-HNAYVOBHSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.