Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004116
Inhibitor ClassSteroid
Molecule Name in Refrence Article8 compound
IUPAC Name(2R,3S,6E,11R,14S,15S,17R)-6-{[tert-butyl(2-hydroxyethyl)amino]methylidene}-8,14-dihydroxy-3-(methoxymethyl)-2,15-dimethyl-5,9-dioxo-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7-dien-17-yl acetate
FormulaC29H41NO9
Mass547.6371
Exact Mass547.2781319
Composition C (63.6%), H (7.55%), N (2.56%), O (26.29%)
Atom Count80
PI10.67
SmilesC1(=C2[C@]([C@H](OC(=O)/C/2=C/N(C(C)(C)C)CCO)COC)(C2=C(C1=O)[C@H]1[C@](C[C@H]2OC(=O)C)([C@H](CC1)O)C)C)O
InChI1S/C29H41NO9/c1-15(32)38-18-12-28(5)17(8-9-19(28)33)21-23(18)29(6)20(14-37-7)39-26(36)16(22(29)25(35
)24(21)34)13-30(10-11-31)27(2,3)4/h13,17-20,31,33,35H,8-12,14H2,1-7H3/b16-13+/t17-,18+,19-,20+,28-,2
9-/m0/s1
InChIKeyGLCMDXVOFNDXMC-DISLKRJHSA-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
Reference18269228
Compounds from ReferenceOther compounds from reference
Find Similar Compounds
                                   

Reported activity against other enzymesBTK | EGFR | GSK-3 | IGFR | IKK | KDR | MEK1 | MK2 | PDK1 | AKT1 | LCK | LYN | S6K1 | Tpl2 | CDK4 | PI3K delta | PI3K alpha | PI3K beta | mTOR | PI3K gamma | ALL
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 23325195
ChEMBL Link CHEMBL507058
 
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