Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0001106
Inhibitor ClassPyrimidine
Molecule Name in Refrence Article22 Compound
IUPAC Name4-N-{[(3aS,7aS)-1-[(3-methoxyphenyl)methyl]-3a,7a-dihydro-1H-indazol-5-yl]methyl}-5-[(1E)-(methoxyimino)methyl]pyrimidine-4,6-diamine
FormulaC22H25N7O2
Mass419.4796
Exact Mass419.2069731
Composition C (62.99%), H (6.01%), N (23.37%), O (7.63%)
Atom Count56
PI12.09
SmilesN(c1c(c(ncn1)N)/C=N/OC)CC1=C[C@H]2[C@H](C=C1)N(N=C2)Cc1cc(ccc1)OC
InChI1S/C22H25N7O2/c1-30-18-5-3-4-16(9-18)13-29-20-7-6-15(8-17(20)11-27-29)10-24-22-19(12-28-31-2)21(23)2
5-14-26-22/h3-9,11-12,14,17,20H,10,13H2,1-2H3,(H3,23,24,25,26)/b28-12+/t17-,20+/m1/s1
InChIKeyKLONRSTYJABHMB-DKMDRPPCSA-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
Reference18508264
Compounds from ReferenceOther compounds from reference
Find Similar Compounds
                                   

Reported activity against other enzymesNo activity data against other kinases present in database
Pub Chem Link -
Drug Bank Link -
ChemSpider Link -
ChEMBL Link CHEMBL403357
 
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