General Information of the Compound
Compound ID
CP0002102
Compound Name
Afinitor
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Synonyms
Afinitor
Afinitor (TN)
CERTICAN(R)
Certican
Certican (TN)
Everolimus
Everolimus (JAN/USAN/INN)
Everolimus [USAN]
MTOR kinase inhibitors
NVP-RAD-001
RAD 001
RAD-001
RAD-001C
RAD001
RAD001, SDZ-RAD, Certican, Zortress, Afinitor, Everolimus
SDZ-RAD
Zortress
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Structure
Formula
C53H83NO14
Molecular Weight
958.24
Canonical SMILES
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OCCO
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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
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InChIKey
HKVAMNSJSFKALM-GKUWKFKPSA-N
CAS
159351-69-6
Physicochemical Property
logP
6.1972
Rotatable Bonds
9
Heavy Atom Count
68
Polar Areas
204.66
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
14
Complexity
68

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 6442177
SID: 12014881
ChEMBL ID
CHEMBL1908360
DrugBank ID
DB01590
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03217, ATP-binding cassette sub-family C member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 11300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT03222, ATP-binding cassette sub-family C member 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 84000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT05334, ATP-binding cassette sub-family C member 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 95000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT04542, Bile salt export pump
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 2000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Everolimus )
Drug Name Everolimus
Company Novartis
Indication
Renal cell carcinoma
Approved
Kidney cancer
Phase 3
Target(s)
Serine/threonine-protein kinase mTOR (mTOR)
 Target Info 
Inhibitor
Drug 2 ( Everolimus )
Drug Name Everolimus
Company Novartis
Indication
Advanced/metastatic breast cancer
Approved
Severe acute respiratory syndrome (SARS)
Investigative
Middle East Respiratory Syndrome (MERS)
Investigative
Target(s)
HUMAN mammalian target of rapamycin (mTOR)
 Target Info 
Inhibitor