Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004756
Inhibitor ClassPyrazolo-pyrimidine
Molecule Name in Refrence Article15 compound
IUPAC Name3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1-[(1r,4r)-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FormulaC34H41N9O
Mass591.749
Exact Mass591.343407
Composition C (69.01%), H (6.98%), N (21.3%), O (2.7%)
Atom Count85
PI10.51
Smilesc1(ncnc2c1c(nn2[C@H]1CC[C@@H](CC1)N1CCN(CC1)CC1CC1)c1cc2c(cc1)nc([nH]2)Cc1ccccc1OC)N
InChI1S/C34H41N9O/c1-44-29-5-3-2-4-23(29)19-30-38-27-13-8-24(18-28(27)39-30)32-31-33(35)36-21-37-34(31)43
(40-32)26-11-9-25(10-12-26)42-16-14-41(15-17-42)20-22-6-7-22/h2-5,8,13,18,21-22,25-26H,6-7,9-12,14-1
7,19-20H2,1H3,(H,38,39)(H2,35,36,37)/t25-,26-
InChIKeyBJSZKHZJEOKFJO-DIVCQZSQSA-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
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Reported activity against other enzymesIGF-IR |
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 23335509
ChEMBL Link CHEMBL446250
 
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