Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0002450
Inhibitor ClassPyrazolo-pyrimidine
Molecule Name in Refrence Article2 compound
IUPAC NameN-(4-{4-amino-7-[(1s,4s)-4-(4-methylpiperazin-1-yl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-fluorophenyl)-7-bromo-5-methyl-1,3-benzoxazol-2-amine
FormulaC31H34BrFN8O
Mass633.557
Exact Mass632.2022986
Composition C (58.77%), H (5.41%), Br (12.61%), F (3%), N (17.69%), O (2.53%)
Atom Count76
PI8.81
Smilesc1(ncnc2c1c(cn2[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C)c1ccc(c(c1)F)Nc1oc2c(n1)cc(cc2Br)C)N
InChI1S/C31H34BrFN8O/c1-18-13-23(32)28-26(14-18)38-31(42-28)37-25-8-3-19(15-24(25)33)22-16-41(30-27(22)29
(34)35-17-36-30)21-6-4-20(5-7-21)40-11-9-39(2)10-12-40/h3,8,13-17,20-21H,4-7,9-12H2,1-2H3,(H,37,38)(
H2,34,35,36)/t20-,21+
InChIKeyHTKPXHSTHMGWJY-OYRHEFFESA-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
Reference20817523
Compounds from ReferenceOther compounds from reference
Find Similar Compounds
                                   

Reported activity against other enzymesIGF1R |
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 26366519
ChEMBL Link CHEMBL1256418
 
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