RITONAVIR

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J05AE03
UNII O3J8G9O825
EPA CompTox DTXSID1048627

Structure

InChI Key NCDNCNXCDXHOMX-XGKFQTDJSA-N
Smiles CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChI
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H48N6O5S2
Molecular Weight 720.96
AlogP 5.91
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 17.0
Polar Surface Area 145.78
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 50.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Cytochrome P450 3A inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 30-550 - 100-170 75-80
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A5
- - - 120 -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- - 0.6-0.608 0.015-60 20-100
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
150 0.6 - 0.034-0.8 72-90
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 700 - - 85.1-93.6
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 80 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- - - - 116
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cryptococcus neoformans var. grubii H99
- - - 1.8 -
Homo sapiens
90 10-700 - 100-170 75-93.6
Human immunodeficiency virus
38 - - - 90
Human immunodeficiency virus 1
0.055-810 0.6-67 0.6-0.608 0.02-3.025 72-100
Human immunodeficiency virus 2
84-665 290 - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
140 - - - -
Plasmodium falciparum
850 - - - -
Plasmodium yoelii yoelii
- 34.2 - - -
Simian immunodeficiency virus - mac251
140 - - - -
human T-cell leukemia virus type 1
- - - - 20-20
human immunodeficiency virus type1
- - - 0.015-0.12 -

Target Conservation

Protein: Cytochrome P450 3A
Description: Cytochrome P450 3A4
Organism : Homo sapiens
P08684 ENSG00000160868
Protein: Cytochrome P450 3A
Description: Cytochrome P450 3A5
Organism : Homo sapiens
P20815 ENSG00000106258
Protein: Cytochrome P450 3A
Description: Cytochrome P450 3A7
Organism : Homo sapiens
P24462 ENSG00000160870
Protein: Cytochrome P450 3A
Description: Cytochrome P450 3A43
Organism : Homo sapiens
Q9HB55 ENSG00000021461

Related Entries

Environmental Exposure

Environmental Exposure Map
Countries
Croatia
Romania

Cross References

Resources Reference
ChEBI 45409
ChEMBL CHEMBL163
DrugBank DB00503
DrugCentral 2391
FDA SRS O3J8G9O825
Human Metabolome Database HMDB0014646
Guide to Pharmacology 8804
KEGG C07240
PDB RIT
PharmGKB PA451260
PubChem 392622
SureChEMBL SCHEMBL6679
ZINC ZINC000003944422
CONTENTS