EVEROLIMUS

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EG02 L04AA18
UNII 9HW64Q8G6G
EPA CompTox DTXSID0040599

Structure

InChI Key HKVAMNSJSFKALM-GKUWKFKPSA-N
Smiles CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChI
InChI=1S/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(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/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

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H83NO14
Molecular Weight 958.24
AlogP 6.2
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 204.66
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 68.0

Pharmacology

Mechanism of Action Action Reference
FK506-binding protein 1A inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 5 2 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5 2 - -
Mus musculus
- 0.15 - - -

Target Conservation

Protein: FK506-binding protein 1A
Description: Peptidyl-prolyl cis-trans isomerase FKBP1A
Organism : Homo sapiens
P62942 ENSG00000088832

Related Entries

Cross References

Resources Reference
ChEBI 68478
ChEMBL CHEMBL1908360
DrugBank DB01590
DrugCentral 1118
FDA SRS 9HW64Q8G6G
Guide to Pharmacology 5889
PharmGKB PA164746311
PubChem 6442177
SureChEMBL SCHEMBL20973097
ZINC ZINC000169677008
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