GSK321 - Moligand™, ≥98% , CAS No.1816331-63-1

CAS: 1816331-63-1 Cat. No.: G646323 分子式: C₂₈H₂₈FN₅O₃ 分子量: 501.55 PubChem CID: 91864709

GRADE & PURITY Moligand™, ≥98%

Synonyms

(R)-1-(4-fluorobenzyl)-N-(3-((S)-1-hydroxyethyl)phenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carbimidic acid | GSK-321 | GSK 321

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

同義語

(R)-1-(4-fluorobenzyl)-N-(3-((S)-1-hydroxyethyl)phenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carbimidic acid | GSK-321 | GSK 321

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

GSK321 is a potent inhibitor of mutant isocitrate dehydrogenase 1 (IDH1) enzymes . GSK321 has high inhibitory and selectivity for mutant IDH1 enzymes. GSK321 can be used for the research of acute myeloid leukemia.

保管条件

Protected from light,Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: CC1CN(CC2=C1N(N=C2C(=O)NC3=CC=CC(=C3)C(C)O)CC4=CC=C(C=C4)F)C(=O)C5=CC=CN5
• IUPAC Name: (7R)-1-[(4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
• InChIKey: IVFDDVKCCBDPQZ-MSOLQXFVSA-N
• INCHI: 1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/m1/s1
• 異性体SMILES: C[C@@H]1CN(CC2=C1N(N=C2C(=O)NC3=CC=CC(=C3)[C@H](C)O)CC4=CC=C(C=C4)F)C(=O)C5=CC=CN5
• PubChem CID: 91864709
• 分子量: 501.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Pyridinecarboxamides 2-heteroaryl carboxamides Pyrazole-5-carboxamides Pyrrole carboxamides Fluorobenzenes Substituted pyrroles Aryl fluorides Heteroaromatic compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Pyridinecarboxamide - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Pyrazole-5-carboxamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Azole - Pyrazole - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic alcohol - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

関連ターゲット（人間）

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (7 Activities)

Discover Target: IDH1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 250 mg/mL (498.45 mM; Need ultrasonic)
• 感度: Light sensitive
• 分子量: 501.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 501.218 Da
• Monoisotopic Mass: 501.218 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 809.000
• 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