AGI-6780 - ≥98% , CAS No.1432660-47-3

CAS: 1432660-47-3 Cat. No.: A124933 Summenformel: C₂₁H₁₈F₃N₃O₃S₂ Molekulargewicht: 481.51

GRADE & PURITY ≥98%

Synonyms

AC-35210 | AGI 6780 | SW220033-1 | N-cyclopropyl-4-(thiophen-3-yl)-3-(3-(3-(trifluoromethyl)phenyl)ureido)benzenesulfonamide | BCP07383 | EX-A356 | 1432660-47-3 | 3-(5-(cyclopropylsulfamoyl)-2-(thiophen-3-yl)phenyl)-1-(3-(trifluoromethyl)phenyl)urea | 1-[

Storage

Store at 2-8°C

Shipped In

Wet ice

Übersicht

AGI-6780 is a potent and selective inhibitor of IDH2 R140Q mutant with IC50 of 23 nM.

Specifications

Synonyme

AC-35210 | AGI 6780 | SW220033-1 | N-cyclopropyl-4-(thiophen-3-yl)-3-(3-(3-(trifluoromethyl)phenyl)ureido)benzenesulfonamide | BCP07383 | EX-A356 | 1432660-47-3 | 3-(5-(cyclopropylsulfamoyl)-2-(thiophen-3-yl)phenyl)-1-(3-(trifluoromethyl)phenyl)urea | 1-[

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

AGI-6780 is the first highly potent and selective small molecule inhibitor of isocitrate dehydrogenases, which binds in an allosteric manner at the dimer interface of mutant IDH2-R140Q (IC50=23 nM).

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504772014
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772014
• Kanonisches Lächeln: C1CC1NS(=O)(=O)C2=CC(=C(C=C2)C3=CSC=C3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F
• IUPAC Name: 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• InChIKey: CCAWRGNYALGPQH-UHFFFAOYSA-N
• INCHI: 1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)
• Isomere SMILES: C1CC1NS(=O)(=O)C2=CC(=C(C=C2)C3=CSC=C3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F
• WGK Deutschland: 3
• Molekulargewicht: 481.51
• Reaxy-Rn: 23643062
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23643062&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Trifluoromethylbenzenes N-phenylureas Benzenesulfonyl compounds Organosulfonamides Thiophenes Heteroaromatic compounds Aminosulfonyl compounds Ureas Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - N-phenylurea - Trifluoromethylbenzene - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiophene - Aminosulfonyl compound - Heteroaromatic compound - Urea - Organoheterocyclic compound - Organic oxide - Alkyl halide - Alkyl fluoride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

Zugehörige Ziele (menschlich)

IDH2 Tclin Isocitrate dehydrogenase [NADP], mitochondrial (1 Activities)

Discover Target: IDH2

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

HepG2 (196354 Activities)

Explore this target

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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: 25°C: DMSO
• Molekulargewicht: 481.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 481.074 Da
• Monoisotopic Mass: 481.074 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 770.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Häufig gestellte Fragen

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.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 1432660-47-3, the molecular formula is C21H18F3N3O3S2, and the molecular weight is 481.51 g/mol. InChIKey CCAWRGNYALGPQH-UHFFFAOYSA-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.