NELFINAVIR

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Synonyms
Status
Molecule Category Free-form
ATC J05AE04
UNII HO3OGH5D7I
EPA CompTox DTXSID5035080

Structure

InChI Key QAGYKUNXZHXKMR-HKWSIXNMSA-N
Smiles Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChI
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H45N3O4S
Molecular Weight 567.8
AlogP 4.75
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 101.9
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 550 - 480 -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A5
- - - 570 -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- 530 1.64-1.64 0.01-130 -
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 1.9-9 2.99-37.6 0.07-0.931 29
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M2 family
- - - - 48
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 50-71.3
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 350 - - 30-50
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 50-450 - 480-570 48-71.3
Human immunodeficiency virus
23 - - 2 29
Human immunodeficiency virus 1
1.67-776 1.9-677 1.64-37.6 0.01-450 29-97
Human immunodeficiency virus 2
30-389 20-961 - - -
Human immunodeficiency virus type 1 (BRU ISOLATE)
- 2 - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
50 50 - - -
Simian immunodeficiency virus
50 - - - -

Cross References

Resources Reference
ChEBI 7496
ChEMBL CHEMBL584
DrugBank DB00220
DrugCentral 1893
FDA SRS HO3OGH5D7I
Human Metabolome Database HMDB0014365
Guide to Pharmacology 11090
KEGG C07257
PDB 1UN
PharmGKB PA450606
PubChem 64143
SureChEMBL SCHEMBL38218
ZINC ZINC000003833846
CONTENTS