ANASTROZOLE

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC L02BG03
UNII 2Z07MYW1AZ
EPA CompTox DTXSID9022607

Structure

InChI Key YBBLVLTVTVSKRW-UHFFFAOYSA-N
Smiles CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChI
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N5
Molecular Weight 293.37
AlogP 2.93
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 78.29
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Metabolites Network

visNetwork

Bioactivity

Mechanism of Action Action Reference
Cytochrome P450 19A1 inhibitor INHIBITOR DailyMed
Protein: Cytochrome P450 19A1
Description: Aromatase
Organism : Homo sapiens
P11511 ENSG00000137869
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- 2-600 - 0 -
Enzyme Oxidoreductase
- - - - 0-7
Enzyme Transferase
- 4720 - - 65-90
Assay Description Organism Bioactivity Reference
Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19 Homo sapiens 600.0 nM
Inhibition of human placental microsome CYP19 Homo sapiens 15.14 nM
Inhibition of aromatase in human placental microsomes Homo sapiens 10.0 nM
Inhibition of aromatase in human JEG3 cells by scintillation spectrometry Homo sapiens 1.5 nM
Inhibition of human 17beta-HSD7 expressed in HEK293 cells assessed as inhibition of reduction of [14C]estrone into [14C]estradiol at 0.3 uM after 7 hrs Homo sapiens 6.5 %
Inhibition of human 17beta-HSD7 expressed in HEK293 cells assessed as inhibition of reduction of [14C]estrone into [14C]estradiol at 3 uM after 7 hrs Homo sapiens 0.3 %
Inhibition of human placental microsome CYP19 Homo sapiens 15.0 nM
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay Homo sapiens 8.0 nM
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis Homo sapiens 0.13 nM
Inhibition of aromatase None 12.0 nM
Drug metabolism in pooled human liver microsomes assessed as hecogenin-mediated inhibition of anastrozole glucuronidation at 5 uM after 90 mins Homo sapiens 40.0 %
Drug metabolism in pooled human liver microsomes assessed as hecogenin-mediated inhibition of anastrozole glucuronidation at 50 uM after 90 mins Homo sapiens 75.0 %
Drug metabolism assessed as hecogenin-mediated inhibition of human recombinant UGT1A4-catalyzed anastrozole glucuronidation at 5 uM after 90 mins Homo sapiens 65.0 %
Drug metabolism assessed as hecogenin-mediated inhibition of human recombinant UGT1A4-catalyzed anastrozole glucuronidation at 50 uM after 90 mins Homo sapiens 90.0 %
Inhibition of aromatase (unknown origin) Homo sapiens 1.5 nM
Inhibition of aromatase (unknown origin) transfected in human MCF7 cells Homo sapiens 3.6 nM
Inhibition of aromatase (unknown origin) Homo sapiens 1.5 nM
Antibacterial activity against Staphylococcus aureus MRSA ATCC 43300 (CO-ADD:GP_020); MIC in CAMBH media, using NBS plates, by OD(600) Staphylococcus aureus subsp. aureus -10.48 %
Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by OD(600) Escherichia coli 4.02 %
Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) Klebsiella pneumoniae -11.78 %
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) Pseudomonas aeruginosa 1.01 %
Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by OD600 Acinetobacter baumannii -0.7 %
Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 Candida albicans 1.23 %
Antifungal activity against Cryptococcus neoformans H99 ATCC 208821 (CO-ADD:FG_002); MIC in YNB media using NBS plates, by Resazurin OD(600-570) Cryptococcus neoformans -3.6 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens -9.87 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 11.69 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.03 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.03 %

Cross References

Resources Reference
ChEBI 2704
ChEMBL CHEMBL1399
DrugBank DB01217
DrugCentral 210
FDA SRS 2Z07MYW1AZ
Human Metabolome Database HMDB0015348
Guide to Pharmacology 5137
KEGG C08159
PharmGKB PA448432
PubChem 2187
SureChEMBL SCHEMBL9726
ZINC ZINC000000000941
CONTENTS