Sertraline HCl - 10mM in DMSO , CAS No.79559-97-0

CAS: 79559-97-0 Cat. No.: S426023 Molecular Weight: 342.69 EC Number: 616-702-0

GRADE & PURITY 10mM in DMSO

Synonyms

CAS-79559-97-0 | Sertraline hydrochloride [USAN] | NSC 758948 | Sertraline hydrochloride- Bio-X | UNII-UTI8907Y6X | A839713 | Atruline | Sertraline Hydrochloride (1S-cis)-Isomer | Zoloft (TN) | 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Sertraline HCl is a 5-HT antagonist with Ki of 13 nM.
A selective ST inhibitor.

Specifications

Synonyms

CAS-79559-97-0 | Sertraline hydrochloride [USAN] | NSC 758948 | Sertraline hydrochloride- Bio-X | UNII-UTI8907Y6X | A839713 | Atruline | Sertraline Hydrochloride (1S-cis)-Isomer | Zoloft (TN) | 1-Naphthalenamine, 4-(3, 4-dichlorophenyl)-1, 2, 3, 4-tetrahydro-

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Sertraline HCl is a selective and potent inhibitor of ST (serotonin transporter), increasing availability of serotonin in the brain. Sertraline displays antiproliferative activity on human colorectal carcinoma cells.Selective serotonin reuptake inhibitor

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl
• IUPAC Name: (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
• InChIKey: BLFQGGGGFNSJKA-XHXSRVRCSA-N
• INCHI: 1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1
• Isomeric SMILES: CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl
• WGK Germany: 3
• RTECS: QJ0352070
• Alternate CAS: 79617-96-2；79617-95-1，79617-89-3
• Molecular Weight: 342.69
• Reaxy-Rn: 5783715

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins
      • Subclass Tametralines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Tametralines
• Intermediate Tree Nodes: Not available
• Direct Parent: Tametralines
• Alternative Parents: Dichlorobenzenes Aralkylamines Aryl chlorides Dialkylamines Organopnictogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tametraline - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Secondary aliphatic amine - Secondary amine - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Hydrochloride - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tametralines. These are compounds containing a tametraline moiety, which consists of a tetrahydronaphthalene linked to a phenyl group to form N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine skeleton.
• External Descriptors: hydrochloride

Data sources

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

Associated Targets(Human)

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

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

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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UBE2N Tchem Ubiquitin-conjugating enzyme E2 N (1570 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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THPO Tbio Thrombopoietin (834 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

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microRNA 21 (64692 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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Associated Targets(non-human)

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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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Trichomonas vaginalis (2376 Activities)

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lef Anthrax lethal factor (7585 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Impa1 Inositol monophosphatase 1 (16203 Activities)

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FTL Ferritin light chain (43324 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: 38°C
• Melt Point(°C): 245°C
• Molecular Weight: 342.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 341.05 Da
• Monoisotopic Mass: 341.05 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 322.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

XLogP3

References

1. Ziyan Zhou, Dingding Wu, Hao Wu, Boming Fu, Xinhao Wang, Jingyi Ling, Xin Jin, Cheng Gu.  (2023)  Effect of common low-molecular-weight organic acid on the photodegradation of sertraline by ferrihydrite.  CHEMOSPHERE,      [PMID:37634593] [10.1016/j.chemosphere.2023.139926]

2. Leping He, Yuxi Tian, Qingqing Liu, Jiaolin Bao, Ren-Bo Ding.  (2024)  Antidepressant Sertraline Synergistically Enhances Paclitaxel Efficacy by Inducing Autophagy in Colorectal Cancer Cells.  MOLECULES,  29  (16): (3733).  [PMID:39202813] [10.3390/molecules29163733]

3. Leping He, Xijun Guo, Wanrong Wang, Weifeng Xu, Xiaoli Feng, Yuanfeng Fu, Yuxi Tian, Zongmao He, Sulan Luo, Jiaolin Bao, Ren-Bo Ding.  (2024)  Repurposing Sertraline for the Treatment of Colorectal Cancer by Blocking Autophagic Flux and Inhibiting Tumor Proliferation.  Advanced Therapeutics,      [PMID:] [10.1002/adtp.202400199]

4. Siyu Xu, Xiaoyu Li, Yueling Zhang, Danhong Zhang, Nan Gao.  (2025)  Submicron spherical carbon modified boron-doped diamond for sensitive detection of sertraline hydrochloride.  DIAMOND AND RELATED MATERIALS,      [PMID:] [10.1016/j.diamond.2025.112298]

5. Qianqian Shang, Yangyang Liu, Menghan Hou, Zhuangzhuang Dong, Stig Pedersen-Bjergaard, Chuixiu Huang, Xiantao Shen.  (2025)  Automated Formation of Supported Liquid Membranes by Molecular Self-Assembly: A Step Forward for Liquid-Phase Microextraction.  ANALYTICAL CHEMISTRY,      [PMID:41166073] [10.1021/acs.analchem.5c05134]