Nelfinavir Mesylate - ≥98% , CAS No.159989-65-8

CAS: 159989-65-8 Cat. No.: N137745 Molecular Weight: 663.89 EC Number: 663-870-6

COA

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Nelfinavir Mesylate - ≥98% CAS No(159989-65-8) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥98%

Synonyms

(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinolinium methanesulfonate | MLS006010141 | NELFINAVIR MESILATE [JAN] | ARV-SR0121 | CCG-100925 | EX-A3335 | MLS001055355

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Documents & Articles Solution Calculators Reviews

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Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at 2-8°C,Argon charged Ships Wet ice Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Nelfinavir Mesylate is a potent HIV protease inhibitor with Ki of 2 nM.
An antiviral. HIV protease inhibitor.

Specifications

Synonyms

(3S, 4aS, 8aS)-3-(tert-butylcarbamoyl)-2-[(2R, 3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinolinium methanesulfonate | MLS006010141 | NELFINAVIR MESILATE [JAN] | ARV-SR0121 | CCG-100925 | EX-A3335 | MLS001055355

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Orally active human immunodeficiency virus protease inhibitor. Potently inhibits HIV-1 protease (Ki= 2 nM)in vitro. Also exhibits anti-MERS-CoV activity in Vero cellsin vitro(IC50= 0.08 μM).

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Canonical Smiles	CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
IUPAC Name	(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid
InChIKey	NQHXCOAXSHGTIA-SKXNDZRYSA-N
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
Isomeric SMILES	CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
Molecular Weight	663.89
Reaxy-Rn	51541763
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51541763&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Alpha amino acid amides

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Alpha amino acid amides
Alternative Parents	o-Toluamides Benzamides Piperidinecarboxamides Thiophenol ethers Benzoyl derivatives Ortho cresols Alkylarylthioethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Alkanesulfonic acids Methanesulfonates Organosulfonic acids 1,2-aminoalcohols Secondary carboxylic acid amides Secondary alcohols Trialkylamines Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organopnictogen compounds
Molecular Framework	Not available
Substituents	Alpha-amino acid amide - Piperidinecarboxamide - 2-piperidinecarboxamide - Toluamide - Benzamide - O-toluamide - Benzoic acid or derivatives - Thiophenol ether - O-cresol - Benzoyl - Aryl thioether - Phenol - Alkylarylthioether - 1-hydroxy-2-unsubstituted benzenoid - Toluene - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Piperidine - Monocyclic benzene moiety - Methanesulfonate - Alkanesulfonic acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Secondary carboxylic acid amide - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - 1,2-aminoalcohol - Thioether - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
External Descriptors	methanesulfonate salt
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VDR Tclin Vitamin D receptor (26531 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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CXCL8 Tchem Interleukin-8 (642 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Homo sapiens (32628 Activities)

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CCRF-CEM (65223 Activities)

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HepG2 (196354 Activities)

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Lymphoblastoid cell (5959 Activities)

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMN1 Tchem Survival motor neuron protein (34246 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATXN2 Tbio Ataxin-2 (54410 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 protease (9113 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapk1 MAP kinase ERK2 (650 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Canis familiaris (36305 Activities)

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Rattus norvegicus (775804 Activities)

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lef Anthrax lethal factor (7585 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

1 results found

Lot Number	Certificate Type	Date	Item
F1524147	Certificate of Analysis	Mar 09, 2023	N137745

Chemical and Physical Properties

Solubility	Solvent:DMSO, Max Conc. mg/mL: 66.39, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 66.39, Max Conc. mM: 100
Sensitivity	Hygroscopic,Heat Sensitive
Specific Rotation[α]	-112° (C=1,MeOH)
Molecular Weight	663.900 g/mol
XLogP3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	663.301 Da
Monoisotopic Mass	663.301 Da
Topological Polar Surface Area	190.000 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	922.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	2

Documents & Articles

ADME/Tox: From Basics to Advanced – Metabolizing Enzymes, Transporters and Key Tool Compounds

Categories: Technical articles

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ADME/Tox

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Nelfinavir Mesylate - ≥98% , CAS No.159989-65-8

Why this grade

Storage & shipping

Quality documents

Literature proof

Overview

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

Customer Reviews

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