Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004377
Inhibitor ClassUnknown
Molecule Name in Refrence Articleeverolimus
IUPAC Name(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
FormulaC53H83NO14
Mass958.2244
Exact Mass957.5813564
Composition C (66.43%), H (8.73%), N (1.46%), O (23.38%)
Atom Count151
PI3.72
Smiles[C@@]12([C@@H](CC[C@H](O1)C[C@@H](/C(=C/C=C/C=C[C@H](C[C@@H](C)C(=O)[C@H](OC)[C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@H]1N(C(=O)C2=O)CCCC1)[C@H](C[C@H]1C[C@H]([C@@H](CC1)OCCO)OC)C)C)/C)O)C)/C)OC)C)O
InChI1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14
-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(6
5-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H
3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35+,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
InChIKeyHKVAMNSJSFKALM-JRCHKHJVSA-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
Reference22703543
Compounds from ReferenceOther compounds from reference
Find Similar Compounds
                                   

Reported activity against other enzymesNo activity data against other kinases present in database
Pub Chem Link 46930999
Drug Bank Link -
ChemSpider Link 21106307 24747214 4946273 24747358 21171428 9357313 8899936 8685545 8685544 28637858 28552742 28542269 26463532 26329519 25074884 23359943 22252462 21240952 21239639 20561664 17339180
ChEMBL Link CHEMBL1201755
 
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