Duloxetine Hydrochloride - ≥98%(HPLC) , Norepinephrine transporter inhibitor, CAS No.136434-34-9, Norepinephrine transporter inhibitor

CAS: 136434-34-9 Cat. No.: D123291 Molecular Weight: 333.88 EC Number: 603-962-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

DULOXETINE HYDROCHLORIDE [USP-RS] | LY-248686 HYDROCHLORIDE | DTXSID9046443 | Duloxetine.HCl, 1mg/ml in Methanol | (gammaS)-2-Thiophenepropanamine, N-Methyl-gamma-(1-naphthalenyloxy)hydrochloride (1:1) | DULOXETINE DELAYED-RELEASEDELAYED-RELEASE | (S)-dul

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Duloxetine HCl is a serotonin-norepinephrine reuptake inhibitor with Ki of 4.6 nM, used for treatment of major depressive disorder and generalized anxiety disorder (GAD)
A dual serotonin and norepinephrine reuptake inhibitor

Specifications

Synonyms

DULOXETINE HYDROCHLORIDE [USP-RS] | LY-248686 HYDROCHLORIDE | DTXSID9046443 | Duloxetine.HCl, 1mg/ml in Methanol | (gammaS)-2-Thiophenepropanamine, N-Methyl-gamma-(1-naphthalenyloxy)hydrochloride (1:1) | DULOXETINE DELAYED-RELEASEDELAYED-RELEASE | (S)-dul

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

High affinity, competitive 5-HT and noradrenaline (NA) re-uptake inhibitor (Kivalues are 8.5 and 45 nM for 5-HT and NA reuptake respectively in cortical synaptosomes; IC50values are 28 and 46 nM for 5-HT and NA reuptake respectively in rat hippocampal sli

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Mechanism of action

Norepinephrine transporter inhibitor

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504753718
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753718
• Canonical Smiles: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl
• IUPAC Name: (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochloride
• InChIKey: BFFSMCNJSOPUAY-LMOVPXPDSA-N
• INCHI: 1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1
• Isomeric SMILES: CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl
• WGK Germany: 3
• RTECS: XN0258000
• Alternate CAS: 116817-13-1
• Molecular Weight: 333.88
• Reaxy-Rn: 13592284
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13592284&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aralkylamines Alkyl aryl ethers Thiophenes Heteroaromatic compounds Dialkylamines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Alkyl aryl ether - Aralkylamine - Thiophene - Heteroaromatic compound - Organoheterocyclic compound - Secondary amine - Ether - Secondary aliphatic amine - Hydrochloride - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: duloxetine 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)

ALB Tchem Serum albumin (2651 Activities)

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

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HepG2 (196354 Activities)

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ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

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ABCB11 Tchem Bile salt export pump (2311 Activities)

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ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

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SNCA Tchem Alpha-synuclein (10960 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 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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ABCC4 Tchem Multidrug resistance-associated protein 4 (785 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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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

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Associated Targets(non-human)

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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rep Replicase polyprotein 1ab (378 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: insoluble in H2O; ≥16.69 mg/mL in DMSO; ≥27.75 mg/mL in EtOH with ultrasonic
• Sensitivity: Light and air sensitive
• Refractive Index: 122° (C=1,MeOH)
• Specific Rotation[α]: 122° (C=1,MeOH)
• Melt Point(°C): 164℃
• Molecular Weight: 333.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 333.095 Da
• Monoisotopic Mass: 333.095 Da
• Topological Polar Surface Area: 49.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 312.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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. Weijun Zhou, Wenyun Zhou, Yonghao Bi, Zibin Zhou, Zhigao Zhou, Shaozhe Chen, Gang Xie, Zhen Lian, Guixin Yuan, Guanfeng Yao.  (2023)  Antidepressant duloxetine hydrochloride protects against ovariectomy-induced bone loss in mice by inhibiting osteoclast differentiation.  BIOMEDICINE & PHARMACOTHERAPY,      [PMID:37913736] [10.1016/j.biopha.2023.115810]

2. Jingjing Chen, Peipei Li, Yixiu Han, Yuchen Li, Yingxiang Du.  (2023)  Highly photoluminescent nitrogen-doped carbon quantum dots as a green fluorescence probe for determination of myricetin.  FOOD CHEMISTRY,      [PMID:36933427] [10.1016/j.foodchem.2023.135920]

3. Xiujuan Chen, Chen Liang, Lijun Cui, Jian Le, Zheyuan Qian, Runsheng Zhang, Zhanying Hong, Yifeng Chai.  (2018)  A rapid LC-MS/MS method for simultaneous determination of quetiapine and duloxetine in rat plasma and its application to pharmacokinetic interaction study.  JOURNAL OF FOOD AND DRUG ANALYSIS,      [PMID:30648587] [10.1016/j.jfda.2018.07.003]

4. Rikun Cui, Zhenzhao Wang, Linna Li, Lili Liu, Zhen Li, Xingtong Liu, Tingting Chen, Ayesha Rauf, Xiaofeng Kang, Yanli Guo.  (2024)  Bionic nanopore recognition receptors for single-molecule enantioselectivity studies of chiral drugs.  ANALYTICA CHIMICA ACTA,      [PMID:39067929] [10.1016/j.aca.2024.342960]