Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0001420
Inhibitor ClassThieno-pyrimidine
Molecule Name in Refrence Article15t compound
IUPAC Name(3R,5S)-5-[2-(4-{[1-(2-phenylethyl)-1H-indol-5-yl]amino}thieno[3,2-d]pyrimidin-6-yl)ethynyl]pyrrolidin-3-yl morpholine-4-carboxylate
FormulaC33H32N6O3S
Mass592.711
Exact Mass592.2256596
Composition C (66.87%), H (5.44%), N (14.18%), O (8.1%), S (5.41%)
Atom Count75
PI11.21
Smilesn1cnc2c(c1Nc1ccc3c(c1)ccn3CCc1ccccc1)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)N1CCOCC1
InChI1S/C33H32N6O3S/c40-33(39-14-16-41-17-15-39)42-27-19-25(34-21-27)6-8-28-20-29-31(43-28)32(36-22-35-29
)37-26-7-9-30-24(18-26)11-13-38(30)12-10-23-4-2-1-3-5-23/h1-5,7,9,11,13,18,20,22,25,27,34H,10,12,14-
17,19,21H2,(H,35,36,37)/t25-,27-/m1/s1
InChIKeyJOAKGRBKTPJXHB-XNMGPUDCSA-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
Reference19208477
Compounds from ReferenceOther compounds from reference
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Reported activity against other enzymesNo activity data against other kinases present in database
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 23335704
ChEMBL Link CHEMBL447720
 
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