Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0002461
Inhibitor ClassPyrazolo-pyrimidine
Molecule Name in Refrence Article13 compound
IUPAC NameN-(4-{4-amino-1-[(1r,4r)-4-[4-(propan-2-yl)piperazin-1-yl]cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenyl)-7-chloro-1,3-benzoxazol-2-amine
FormulaC31H36ClN9O
Mass586.13
Exact Mass585.2731345
Composition C (63.52%), H (6.19%), Cl (6.05%), N (21.51%), O (2.73%)
Atom Count78
PI9.74
Smilesc1(ncnc2c1c(nn2[C@@H]1CC[C@H](CC1)N1CCN(CC1)C(C)C)c1ccc(cc1)Nc1oc2c(n1)cccc2Cl)N
InChI1S/C31H36ClN9O/c1-19(2)39-14-16-40(17-15-39)22-10-12-23(13-11-22)41-30-26(29(33)34-18-35-30)27(38-41
)20-6-8-21(9-7-20)36-31-37-25-5-3-4-24(32)28(25)42-31/h3-9,18-19,22-23H,10-17H2,1-2H3,(H,36,37)(H2,3
3,34,35)/t22-,23-
InChIKeyPAFOOYBINUNMGT-YHBQERECSA-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 26366355
ChEMBL Link CHEMBL1256425
 
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