Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0003027
Inhibitor ClassPyrrolo-pyrimidinone
Molecule Name in Refrence Article26r compound
IUPAC Name5-{[(5Z)-4-[(3-chloro-4-fluorophenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-N-[(2S)-3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide
FormulaC26H29ClFN7O3
Mass542.005
Exact Mass541.2004437
Composition C (57.62%), H (5.39%), Cl (6.54%), F (3.51%), N (18.09%), O (8.86%)
Atom Count67
PI9.86
SmilesC1(=Cc2[nH]c(cc2C)C(=O)NC[C@@H](CN(CC)CC)O)/c2c(NC1=O)ncnc2Nc1cc(c(cc1)F)Cl
InChI1S/C26H29ClFN7O3/c1-4-35(5-2)12-16(36)11-29-26(38)21-8-14(3)20(33-21)10-17-22-23(30-13-31-24(22)34-2
5(17)37)32-15-6-7-19(28)18(27)9-15/h6-10,13,16,33,36H,4-5,11-12H2,1-3H3,(H,29,38)(H2,30,31,32,34,37)
/b17-10-/t16-/m0/s1
InChIKeyCBPCSPAXUJCCML-IUPCOXQMSA-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 | EGFR | VEGFR2/Flk-1/KDR | ALL
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 4486397
ChEMBL Link CHEMBL304271
 
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