Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004787
Inhibitor ClassPyrazolo-pyrimidine
Molecule Name in Refrence Article12 compound
IUPAC Nameethyl 4-[(1r,4r)-4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylate
FormulaC33H39N9O3
Mass609.7213
Exact Mass609.3175862
Composition C (65.01%), H (6.45%), N (20.68%), O (7.87%)
Atom Count84
PI9.87
Smilesc1(ncnc2c1c(nn2[C@H]1CC[C@@H](CC1)N1CCN(CC1)C(=O)OCC)c1cc2c(cc1)nc([nH]2)Cc1ccccc1OC)N
InChI1S/C33H39N9O3/c1-3-45-33(43)41-16-14-40(15-17-41)23-9-11-24(12-10-23)42-32-29(31(34)35-20-36-32)30(3
9-42)22-8-13-25-26(18-22)38-28(37-25)19-21-6-4-5-7-27(21)44-2/h4-8,13,18,20,23-24H,3,9-12,14-17,19H2
,1-2H3,(H,37,38)(H2,34,35,36)/t23-,24-
InChIKeyIWSFWGQTDDJZPR-RQNOJGIXSA-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
Reference19217287
Compounds from ReferenceOther compounds from reference
Find Similar Compounds
                                   

Reported activity against other enzymesIGF-IR |
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 23335506
ChEMBL Link CHEMBL503638
 
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