Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0002454
Inhibitor ClassPyrazolo-pyrimidine
Molecule Name in Refrence Article9d compound
IUPAC NameN-(4-{4-amino-1-[(1s,4s)-4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenyl)-7-chloro-1,3-benzoxazol-2-amine
FormulaC29H32ClN9O
Mass558.077
Exact Mass557.2418344
Composition C (62.41%), H (5.78%), Cl (6.35%), N (22.59%), O (2.87%)
Atom Count72
PI9.75
Smilesc1(ncnc2c1c(nn2[C@H]1CC[C@H](CC1)N1CCN(CC1)C)c1ccc(cc1)Nc1oc2c(n1)cccc2Cl)N
InChI1S/C29H32ClN9O/c1-37-13-15-38(16-14-37)20-9-11-21(12-10-20)39-28-24(27(31)32-17-33-28)25(36-39)18-5-
7-19(8-6-18)34-29-35-23-4-2-3-22(30)26(23)40-29/h2-8,17,20-21H,9-16H2,1H3,(H,34,35)(H2,31,32,33)/t20
-,21+
InChIKeyDLQXAWIVHRHOQT-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 19656146
ChEMBL Link CHEMBL1257998
 
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