General Information of the Compound
Compound ID
CP0084477
Compound Name
Aromasin
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Synonyms
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
6-Methylenandrosta-1,4-diene-3,17-dione
6-Methyleneandrosta-1,4-diene-3,17-dione
6-methylideneandrosta-1,4-diene-3,17-dione
Aromasil
Aromasin
Aromasin (TN)
Aromasin, Exemestane
Aromasine
Curator_000009
EXE
Exemestance
Exemestane
Exemestane (JAN/USP/INN)
Exemestane [USAN:INN:BAN]
Exemestano
Exemestano [INN-Spanish]
Exemestanum
Exemestanum [INN-Latin]
FCE-24304
Fce 24304
Nikidess
PNU-155971
Pfizer brand of exemestane
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Structure
Formula
C20H24O2
Molecular Weight
296.41
Canonical SMILES
C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
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InChI
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
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InChIKey
BFYIZQONLCFLEV-DAELLWKTSA-N
CAS
107868-30-4
Physicochemical Property
logP
4.0295
Rotatable Bonds
0
Heavy Atom Count
22
Polar Areas
34.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 60198
SID: 12014009
ChEMBL ID
CHEMBL1200374
DrugBank ID
DB00990
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: PT01255, Aromatase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000208 JEG-3
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 50.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000083 MCF-7
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 900 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 23 nM
2 IC50 = 230 nM
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 = 90000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Exemestane )
Drug Name Exemestane
Indication
Hormonally-responsive breast cancer
Approved
Target(s)
Aromatase (CYP19A1)
 Target Info 
Inhibitor