ATAZANAVIR

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J05AE08
UNII QZU4H47A3S
EPA CompTox DTXSID9048691

Structure

InChI Key AXRYRYVKAWYZBR-GASGPIRDSA-N
Smiles COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H52N6O7
Molecular Weight 704.87
AlogP 4.21
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 171.22
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 51.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 26 - - -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- 4 0.4 0.054-1.2 -
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
0.7 0.04-4 - 0.024-2.7 -
Enzyme Transferase
- 300-600 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 400 - 370 90.1-95
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 300-600 - 370 90.1-95
Human immunodeficiency virus
- - - 2.8-171 -
Human immunodeficiency virus 1
0.7-540 0.04-750 0.4 0.009-50 -
Human immunodeficiency virus 2
3-110 30-400 - - -
Human immunodeficiency virus type 1 (BRU ISOLATE)
- 7 - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
- 30 - - -
Macaca fascicularis
- 700 - - -

Environmental Exposure

Environmental Exposure Map
Countries
Croatia
Romania

Cross References

Resources Reference
ChEBI 37924
ChEMBL CHEMBL1163
DrugBank DB01072
DrugCentral 254
FDA SRS QZU4H47A3S
Human Metabolome Database HMDB0015205
Guide to Pharmacology 11138
PDB DR7
PharmGKB PA10251
PubChem 148192
SureChEMBL SCHEMBL41696
ZINC ZINC000003941496
CONTENTS