EVEROLIMUS

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Search structure


Trade Names	AFINITOR AFINITOR DISPERZ EVEROLIMUS ZORTRESS
Synonyms	40-o-(2-hydroxyethyl)-rapamycin Afinitor Afinitor disperz Certican Everolimus RAD 666 RAD-001 RAD-666 RAD001 SDZ-RAD Sdz rad Votubia Zortress
Status
Molecule Category	UNKNOWN
ATC	L01EG02 L04AA18
UNII	9HW64Q8G6G
EPA CompTox	DTXSID0040599


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

Mechanism of Action	Action	Reference
FK506-binding protein 1A inhibitor	INHIBITOR	DailyMed


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

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Auxiliary transport protein Slow voltage-gated potassium channel accessory protein family	-	100000	-	-	-
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily	-	5	2	-	-
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	100000	-	-	-
Transporter Primary active transporter ATP-binding cassette ABCB subfamily	-	2000	-	-	-
Transporter Primary active transporter ATP-binding cassette ABCC subfamily	-	11300	-	-	-

Assay Description	Organism	Bioactivity	Reference
Cytotoxicity against human MCF7 cells after 5 days by Presto blue reagent-based fluorescence analysis	Homo sapiens	1.0 nM
Binding affinity to mTOR FKBP12 site (unknown origin)	Homo sapiens	2.0 nM
Inhibition of oversizing of mouse primary cortical neuron harboring TSC1 deletion mutant at 20 nM incubated for 7 days by immunofluorescence assay	Mus musculus	0.15 nM
Inhibition of mTOR in HEK293 cells	Homo sapiens	5.0 nM

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

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).