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

CAS: 1816331-63-1 Cat. No.: G646323 Formula: C₂₈H₂₈FN₅O₃ Molecular Weight: 501.55 PubChem CID: 91864709

GRADE & PURITY Moligand™, ≥98%

Storage

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

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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.

Storage

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

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 501.55

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (498.45 mM; Need ultrasonic)
• Sensitivity: Light sensitive
• Molecular Weight: 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