Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004884
Inhibitor ClassPyrrolo-pyrimidine
Molecule Name in Refrence ArticleTAK-285
IUPAC NameN-[2-(4-{[(3S,4S)-3-chloro-4-[3-(trifluoromethyl)phenoxy]cyclohexa-1,5-dien-1-yl]amino}-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-3,3-difluoro-3-hydroxypropanamide
FormulaC24H21ClF5N5O3
Mass557.9
Exact Mass557.1253083
Composition C (51.67%), H (3.79%), Cl (6.35%), F (17.03%), N (12.55%), O (8.6%)
Atom Count59
PI6.29
Smilesc1(cc(ccc1)O[C@@H]1[C@@H](Cl)C=C(C=C1)Nc1ncnc2c1n(cc2)CCNC(=O)CC(F)(O)F)C(F)(F)F
InChI1S/C24H21ClF5N5O3/c25-17-11-15(4-5-19(17)38-16-3-1-2-14(10-16)24(28,29)30)34-22-21-18(32-13-33-22)6-
8-35(21)9-7-31-20(36)12-23(26,27)37/h1-6,8,10-11,13,17,19,37H,7,9,12H2,(H,31,36)(H,32,33,34)/t17-,19
-/m0/s1
InChIKeyNFRQOHFOROQYBW-HKUYNNGSSA-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
Reference21454582
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 23245555
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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