Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0001418
Inhibitor ClassThieno-pyrimidine
Molecule Name in Refrence Article15r compound
IUPAC Name(3R,5S)-5-[2-(4-{[1-(thiophene-2-sulfonyl)-1H-indol-5-yl]amino}thieno[3,2-d]pyrimidin-6-yl)ethynyl]pyrrolidin-3-yl morpholine-4-carboxylate
FormulaC29H26N6O5S3
Mass634.749
Exact Mass634.11268
Composition C (54.87%), H (4.13%), N (13.24%), O (12.6%), S (15.15%)
Atom Count69
PI11.2
Smilesn1cnc2c(c1Nc1ccc3c(c1)ccn3S(=O)(=O)c1sccc1)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)N1CCOCC1
InChI1S/C29H26N6O5S3/c36-29(34-9-11-39-12-10-34)40-22-15-20(30-17-22)3-5-23-16-24-27(42-23)28(32-18-31-24
)33-21-4-6-25-19(14-21)7-8-35(25)43(37,38)26-2-1-13-41-26/h1-2,4,6-8,13-14,16,18,20,22,30H,9-12,15,1
7H2,(H,31,32,33)/t20-,22-/m1/s1
InChIKeyZFBVZPNEZMXKOV-IFMALSPDSA-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 25067679
ChEMBL Link CHEMBL452768
 
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