NELFINAVIR MESYLATE

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 98D603VP8V
EPA CompTox DTXSID2033736
Parent Compound: NELFINAVIR

Structure

InChI Key NQHXCOAXSHGTIA-SKXNDZRYSA-N
Smiles CS(=O)(=O)O.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.CH4O3S/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;1-5(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);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H49N3O7S2
Molecular Weight 663.9
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

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 protease inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- - - 2 -

Cross References

Resources Reference
ChEBI 7497
ChEMBL CHEMBL1205
FDA SRS 98D603VP8V
KEGG C08091
PDB 1UN
PubChem 64142
SureChEMBL SCHEMBL40942
ZINC ZINC03833846
CONTENTS