Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0000127
Inhibitor ClassPyrazole-thio-urea
Molecule Name in Refrence ArticleC13 compound
IUPAC Name(5S)-5-(4-bromophenyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
FormulaC16H12BrCl2N3S
Mass429.162
Exact Mass426.9312362
Composition C (44.78%), H (2.82%), Br (18.62%), Cl (16.52%), N (9.79%), S (7.47%)
Atom Count35
PI6.02
SmilesC1(=NN([C@@H](C1)c1ccc(cc1)Br)C(=S)N)c1cc(c(cc1)Cl)Cl
InChI1S/C16H12BrCl2N3S/c17-11-4-1-9(2-5-11)15-8-14(21-22(15)16(20)23)10-3-6-12(18)13(19)7-10/h1-7,15H,8H2
,(H2,20,23)/t15-/m0/s1
InChIKeySQWROUHFTLYQQG-HNNXBMFYSA-N
2D Structure
Structure Backbone
View Structure in JmolClick to view 3 d structure                            Download Mol File
Drug Like PropertyDruglikeliness
Symmetry & GeometrySymmetry And Geometrical Information
Activity & Binding Activity against isoform and covalant binding information
Topological PropertiesDescriptors
Reference20627597
Compounds from ReferenceOther compounds from reference
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Reported activity against other enzymesNo activity data against other kinases present in database
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 25038384
ChEMBL Link CHEMBL1172917
 
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