Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0003878
Inhibitor ClassBetaenone
Molecule Name in Refrence Article2 compound
IUPAC Name(2S,3R,4R,4aR,5R,7R,8aR)-3-[(2R)-butan-2-yl]-2,7,8a-trihydroxy-2,4,5,7-tetramethyl-4-[(2E)-3-[(naphthalen-2-yl)(phenyl)amino]prop-2-enoyl]-decahydronaphthalen-1-one
FormulaC37H45NO5
Mass583.7569
Exact Mass583.3297736
Composition C (76.13%), H (7.77%), N (2.4%), O (13.7%)
Atom Count88
PI4.88
Smiles[C@@H]1([C@](C(=O)[C@@]2([C@@H]([C@@]1(C(=O)/C=C/N(c1ccc3c(c1)cccc3)c1ccccc1)C)[C@@H](C[C@](C2)(O)C)C)O)(C)O)[C@H](C)CC
InChI1S/C37H45NO5/c1-7-24(2)31-35(5,32-25(3)22-34(4,41)23-37(32,43)33(40)36(31,6)42)30(39)19-20-38(28-15-
9-8-10-16-28)29-18-17-26-13-11-12-14-27(26)21-29/h8-21,24-25,31-32,41-43H,7,22-23H2,1-6H3/b20-19+/t2
4-,25-,31-,32-,34-,35-,36+,37-/m1/s1
InChIKeyPBODNUVAXAPXJH-IWBSLTSNSA-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
Reference10869191
Compounds from ReferenceOther compounds from reference
Find Similar Compounds
                                   

Reported activity against other enzymesCDK4/cyclin-D1 | PKC epsilon | ALL
Pub Chem Link 10674806
Drug Bank Link -
ChemSpider Link 8850156
ChEMBL Link CHEMBL443169
 
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