Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0002455
Inhibitor ClassPyrazolo-pyrimidine
Molecule Name in Refrence Article9e compound
IUPAC NameN-(4-{4-amino-1-[(1s,4s)-4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-fluorophenyl)-7-chloro-1,3-benzoxazol-2-amine
FormulaC29H31ClFN9O
Mass576.068
Exact Mass575.2324126
Composition C (60.46%), H (5.42%), Cl (6.15%), F (3.3%), N (21.88%), O (2.78%)
Atom Count72
PI8.56
Smilesc1(ncnc2c1c(nn2[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C)c1ccc(c(c1)F)Nc1oc2c(n1)cccc2Cl)N
InChI1S/C29H31ClFN9O/c1-38-11-13-39(14-12-38)18-6-8-19(9-7-18)40-28-24(27(32)33-16-34-28)25(37-40)17-5-10
-22(21(31)15-17)35-29-36-23-4-2-3-20(30)26(23)41-29/h2-5,10,15-16,18-19H,6-9,11-14H2,1H3,(H,35,36)(H
2,32,33,34)/t18-,19+
InChIKeySKBWQUPLWQUWPH-KDURUIRLSA-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 26365262
ChEMBL Link CHEMBL1256421
 
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