(E)-N-(2-aminophenyl)-3-(1-((4-(1-methyl-1H-pyrazol-4-yl)phenyl)sulfonyl)-1H-pyrrol-3-yl)acrylamide

Base Information

• Chemical Name: (E)-N-(2-aminophenyl)-3-(1-((4-(1-methyl-1H-pyrazol-4-yl)phenyl)sulfonyl)-1H-pyrrol-3-yl)acrylamide
• CAS No.: 910462-43-0
• Molecular Formula: C23H21N5O3S
• Molecular Weight: 447.5
• European Community (EC) Number: 859-210-3
• UNII: 264ARM7UXX
• Wikidata: Q27254045
• NCI Thesaurus Code: C96797
• Pharos Ligand ID: GY4JSBFZKKZT
• Metabolomics Workbench ID: 153968
• ChEMBL ID: CHEMBL4283683
• Mol file: 910462-43-0.mol

Synonyms:4SC-202;domatinostat

Chemical Property of (E)-N-(2-aminophenyl)-3-(1-((4-(1-methyl-1H-pyrazol-4-yl)phenyl)sulfonyl)-1H-pyrrol-3-yl)acrylamide

Chemical Property:

• PKA: 12.60±0.70(Predicted)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 447.13651072
• Heavy Atom Count: 32
• Complexity: 775

Purity/Quality:

98% min ^*data from raw suppliers

4SC-202freebase >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3C=CC(=C3)C=CC(=O)NC4=CC=CC=C4N
• Isomeric SMILES: CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3C=CC(=C3)/C=C/C(=O)NC4=CC=CC=C4N
• Recent ClinicalTrials: Multicenter Phase 1b Trial Testing the Neoadjuvant Combination of Domatinostat, Nivolumab and Ipilimumab in IFN-gamma Signature-low and IFN-gamma Signature-high RECIST 1.1-measurable Stage III Cutaneous or Unknown Primary Melanoma
• Recent EU Clinical Trials: A phase II, open label, multicenter study to investigate the efficacy and safety of domatinostat in combination with avelumab in patients with treatment-na?ve metastatic Merkel Cell Carcinoma - the MERKLIN 1 Study
• Uses: 4SC-202 acts as a selective and potent, orallly available inhibitor of histone deacetylases (HDAC) specific for class 1 HDAC isoenzymes with an IC50 value.