ChemSpider 2D Image | AGI-6780 | C21H18F3N3O3S2

AGI-6780

  • Molecular FormulaC21H18F3N3O3S2
  • Average mass481.511 Da
  • Monoisotopic mass481.074158 Da
  • ChemSpider ID29342205

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[5-(Cyclopropylsulfamoyl)-2-Thiophen-3-Yl-Phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
1432660-47-3 [RN]
3-[5-(cyclopropylsulfamoyl)-2-(thiophen-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
AGI-6780
Benzenesulfonamide, N-cyclopropyl-4-(3-thienyl)-3-[[[[3-(trifluoromethyl)phenyl]amino]carbonyl]amino]- [ACD/Index Name]
N-Cyclopropyl-4-(3-thienyl)-3-({[3-(trifluormethyl)phenyl]carbamoyl}amino)benzolsulfonamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-4-(3-thienyl)-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)benzenesulfonamide [ACD/IUPAC Name]
N-Cyclopropyl-4-(3-thiényl)-3-({[3-(trifluorométhyl)phényl]carbamoyl}amino)benzènesulfonamide [French] [ACD/IUPAC Name]
[1432660-47-3] [RN]
1-[5-(CYCLOPROPYLSULFAMOYL)-2-(THIOPHEN-3-YL)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Dehydrogenase inhibitor TargetMol T1809

    • Bio Activity:

      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). MedChem Express http://www.medchemexpress.com/fh535.html, HY-15734
      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). ;IC50 Value: 23 nM (IDH2-R140Q) [1];Target: mutant IDH2-R140Q;In vitro: AGI-6780 inhibits IDH2-R140Q in vitro with an IC50 ~23 nM and inhibits 2-HG formation in human glioblastoma U87 and TF-1 cells expressing IDH2-R140Q with IC50 < 20 nM. AGI-6780 can reverse the differentiation blockade in TF-1 cells conferred by IDH2-R140Q, and induce blast differentiation in primary human IDH2-R140Q AML patient samples. It provides proof-of-concept that inhibitors targeting mutant IDH2-R140Q could have potential applications as a differentiation therapy for cancer [1].;In vivo: N/A;Toxicity: N/AClinical trial: Phase I Study of AG-221 in Subjects With Advanced Hematological Malignancies With an IDH2 Mutation. Phase 1 MedChem Express HY-15734
      IDH2 TargetMol T1809
      Isocitrate Dehydrogenase (IDH) MedChem Express HY-15734
      Metabolism TargetMol T1809
      Metabolism/Protease MedChem Express HY-15734
      Metabolism/Protease; MedChem Express HY-15734

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1963.29
ACD/KOC (pH 5.5): 7919.82
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1963.04
ACD/KOC (pH 7.4): 7918.81
Polar Surface Area: 124 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 316.1±5.0 cm3

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