Nelfinavir (CED0003329)

Record Information

Version

1.0

Creation Date

2016-05-25 18:19:06 UTC

Update Date

2026-08-22 10:59:52 UTC

Accession Number

CHEM022070

Identification

Common Name

Nelfinavir

Class

Small Molecule

Description

Nelfinavir is a chemical compound with the molecular formula C32H45N3O4S. Nelfinavir belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 567.78 g/mol, Nelfinavir is a heavy molecule. In terms of biological activity, Nelfinavir acts as an inhibitor of the Gag-Pol polyprotein (gag-pol). The compound is found in or released from ten recorded sources. Within healthcare, pharmaceuticals, and veterinary products, it is utilized as an antiviral. It is also associated with household cleaning and consumer products, specifically non electric simulated smoking devices. Additionally, it is recorded in food, food processing, and cookware, specifically in the preparation of malt and fermentation processes for beer. Other recorded sources include electrical and electronic equipment, such as magnets, antennas, television systems, relays, radio transmission systems, and one other source. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Viracept	Kegg
1UN	HMDB
AG1343	HMDB
NFV	HMDB
NLF	HMDB
Mesylate, nelfinavir	HMDB
Nelfinavir mesylate	HMDB
Roche brand OF nelfinavir mesylate	HMDB
Agouron brand OF nelfinavir mesylate	HMDB
Monomethane sulfonate, nelfinavir	HMDB
Nelfinavir monomethane sulfonate	HMDB
Sulfonate, nelfinavir monomethane	HMDB

Chemical Formula

C₃₂H₄₅N₃O₄S

Average Molecular Mass

567.782 g/mol

Monoisotopic Mass

567.313 g/mol

CAS Registry Number

159989-64-7

IUPAC Name

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide

Traditional Name

nelfinavir

SMILES

[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C

InChI Identifier

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

InChI Key

QAGYKUNXZHXKMR-HKWSIXNMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Alpha-amino acid
Tricarboxylic acid or derivatives
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Amino acid
Carboxylic acid
Carbonyl group
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

gadolinium coordination entity (CHEBI:37333 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	4.61	ALOGPS
logP	4.72	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	8.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	101.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.67 m³·mol⁻¹	ChemAxon
Polarizability	63.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0zfr-4920620000-3e97d75bc5482ebe0292	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0kg9-8911174000-b5a95eb726f2120de44f	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0159-0108790000-37fcb21172a9ab3929df	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-066r-0500490000-2b60cc13f05a81cee051	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uxr-0200690000-77a23536b639a89f4cd8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05mt-0901820000-013b242385d051fde141	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2902300000-292089c6320aca2e4bf3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-066r-1720190000-ff4bf8c8c081b81f42e8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1900100000-c01f4e3e23817695f9f5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-3931000000-f277385d71a7ecbd185d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0000290000-808f2745b90a26e169ea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0302980000-8e50db73432875fa39a8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0cdi-2902000000-b9e590ecbc4e167172f7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aor-0200950000-d9742f312986b0024312	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-48e1526dd8ca736a1ffc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2903000000-de4b527f793c0b85d54b	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2005.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
351	Antivirals	Healthcare, pharmaceuticals & veterinary products	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available

Pathways

2 pathways

Nelfinavir Action Pathway

Nelfinavir Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Pol polyprotein	Q72874	Human immunodeficiency virus 1	Predicted (SEA)	0.778492
Click to view 3D structure	Protease	Q9YQ12	Human immunodeficiency virus 1	Predicted (SEA)	5.99439
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	87.5025
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	140.051
Click to view 3D structure	Substance-K receptor	P21452	Humans	Predicted (SEA)	17.3604
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	11.7552
Click to view 3D structure	Human rhinovirus A protease	Q4U254	Human rhinovirus sp.	Predicted (SEA)	7.55137
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	72.0105
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	94.5868
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	81.6638
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	290.066
Click to view 3D structure	Cytochrome P450 3A5	P20815	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Human immunodeficiency virus type 2 pol protein	P88142	Human immunodeficiency virus 2	Predicted (SEA)	1.40129
Click to view 3D structure	ATP-dependent translocase ABCB1	P21447	Mus musculus	Predicted (SEA)	3.34752
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	15.492
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	725.321
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	890.128
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	1101.41
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	327.2
Click to view 3D structure	Thromboxane-A synthase	P24557	Humans	Predicted (SEA)	110.624
Click to view 3D structure	Vasopressin V1a receptor	P37288	Humans	Predicted (SEA)	281.191
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	2019.25
Click to view 3D structure	Probable periplasmic serine endoprotease DegP-like	P18584	Chlamydia trachomatis	Predicted (SEA)	62.5129
Click to view 3D structure	Angiotensin-converting enzyme	P47820	Rattus norvegicus	Predicted (SEA)	321.751
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	526.961