Citalopram Hydrobromide - 10mM in DMSO , Serotonin transporter inhibitor, CAS No.59729-32-7, Serotonin transporter inhibitor

CAS: 59729-32-7 Cat. No.: C424970 Peso molecular: 405.3 Número EC: 261-890-6 PubChem CID: 77995

GRADE & PURITY 10mM in DMSO

Synonyms

C20H21FN2O.HBr | Citalopram.HBr, 1mg/ml in Methanol | Nitalapram HBr | SR-01000003129-10 | CITALOPRAM HYDROBROMIDE (EP MONOGRAPH) | CITALOPRAM HYDROBROMIDE [HSDB] | CITALOPRAM, HYDROBROMIDE SALT | 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

C20H21FN2O.HBr | Citalopram.HBr, 1mg/ml in Methanol | Nitalapram HBr | SR-01000003129-10 | CITALOPRAM HYDROBROMIDE (EP MONOGRAPH) | CITALOPRAM HYDROBROMIDE [HSDB] | CITALOPRAM, HYDROBROMIDE SALT | 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1, 3-dihydro

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Selective serotonin reuptake inhibitor. Antidepressant in vivo .

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Mecanismo de acción

Serotonin transporter inhibitor

Nombres e identificadores

• Sonrisas canónicas: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Br
• IUPAC Name: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide
• InChIKey: WIHMBLDNRMIGDW-UHFFFAOYSA-N
• INCHI: 1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H
• Isómeros SMILES: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Br
• WGK Alemania: 3
• RTECS: NP6313500
• PubChem CID: 77995
• Peso molecular: 405.3
• Reaxy-Rn: 5368282

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Isocoumarans Fluorobenzenes Aralkylamines Aryl fluorides Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Organopnictogen compounds Organofluorides Hydrocarbon derivatives Hydrobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbutylamine - Isocoumaran - Fluorobenzene - Aralkylamine - Halobenzene - Aryl fluoride - Aryl halide - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrobromide - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• External Descriptors: Not available

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

Objetivos asociados (humanos)

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

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

Discover Target: GLP1R

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

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

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

Objetivos asociados (no humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Pseudomonas aeruginosa (123386 Activities)

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

Klebsiella pneumoniae (43867 Activities)

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

Staphylococcus aureus (210822 Activities)

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

Acinetobacter baumannii (41033 Activities)

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

Escherichia coli (133304 Activities)

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

Plasmodium falciparum (966862 Activities)

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

Cryptococcus neoformans (21258 Activities)

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

Candida albicans (78123 Activities)

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

Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

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

Brain (1 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 183 °C(dec.)
• Peso molecular: 405.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 404.09 Da
• Monoisotopic Mass: 404.09 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 466.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

Referencias

1. Jiao Cai, Gang-Tian Zhu, Xiao-Mei He, Zheng Zhang, Ren-Qi Wang, Yu-Qi Feng.  (2017)  Polyoxometalate incorporated polymer monolith microextraction for highly selective extraction of antidepressants in undiluted urine.  TALANTA,      [PMID:28501167] [10.1016/j.talanta.2017.04.020]

2. Di Chen, Yu-Ning Hu, Dilshad Hussain, Gang-Tian Zhu, Yun-Qing Huang, Yu-Qi Feng.  (2016)  Electrospun fibrous thin film microextraction coupled with desorption corona beam ionization-mass spectrometry for rapid analysis of antidepressants in human plasma.  TALANTA,      [PMID:26992510] [10.1016/j.talanta.2016.02.003]

3. Yumei Gan, Linlin Hua, Yuanyuan Zheng, Bin Wang, Di Chen.  (2024)  Natural kapok fiber as a green and efficient adsorbent for in-syringe solid-phase extraction in the determination of antidepressants in biofluids.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2024.110638]