Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0001412
Inhibitor ClassThieno-pyrimidine
Molecule Name in Refrence Article15l compound
IUPAC Name(3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)sulfanyl]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl morpholine-4-carboxylate
FormulaC29H25ClFN5O3S2
Mass610.122
Exact Mass609.107137
Composition C (57.09%), H (4.13%), Cl (5.81%), F (3.11%), N (11.48%), O (7.87%), S (10.51%)
Atom Count66
PI11.13
Smilesn1cnc2c(c1Nc1ccc(c(c1)Cl)Sc1cccc(c1)F)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)N1CCOCC1
InChI1S/C29H25ClFN5O3S2/c30-24-14-20(5-7-26(24)40-22-3-1-2-18(31)12-22)35-28-27-25(33-17-34-28)15-23(41-2
7)6-4-19-13-21(16-32-19)39-29(37)36-8-10-38-11-9-36/h1-3,5,7,12,14-15,17,19,21,32H,8-11,13,16H2,(H,3
3,34,35)/t19-,21-/m1/s1
InChIKeyRJZPDKUWHMCJNM-TZIWHRDSSA-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 25263256
Drug Bank Link -
ChemSpider Link 23335696
ChEMBL Link CHEMBL501050
 
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