Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0003026
Inhibitor ClassPyrrolo-pyrimidinone
Molecule Name in Refrence Article26q compound
IUPAC Name(5Z)-4-[(3-chloro-4-fluorophenyl)amino]-5-[(5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]carbonyl}-3-methyl-1H-pyrrol-2-yl)methylidene]-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one
FormulaC25H25ClFN7O2
Mass509.963
Exact Mass509.174229
Composition C (58.88%), H (4.94%), Cl (6.95%), F (3.73%), N (19.23%), O (6.27%)
Atom Count61
PI8.9
SmilesC1(=Cc2[nH]c(C(=O)N3C[C@H](N[C@H](C3)C)C)cc2C)/c2c(NC1=O)ncnc2Nc1cc(c(cc1)F)Cl
InChI1S/C25H25ClFN7O2/c1-12-6-20(25(36)34-9-13(2)30-14(3)10-34)32-19(12)8-16-21-22(28-11-29-23(21)33-24(1
6)35)31-15-4-5-18(27)17(26)7-15/h4-8,11,13-14,30,32H,9-10H2,1-3H3,(H2,28,29,31,33,35)/b16-8-/t13-,14
+
InChIKeyWVDAQTVGUQLXLW-TZZOCQFFSA-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
Reference12127526
Compounds from ReferenceOther compounds from reference
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Reported activity against other enzymesPDGFR | VEGFR2/Flk-1/KDR | EGFR | ALL
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 8361355
ChEMBL Link CHEMBL69071
 
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