Diclazuril - analytical standard , CAS No.101831-37-2

CAS: 101831-37-2 Cat. No.: D114356 Peso molecular: 407.64 Número EC: 640-372-7

GRADE & PURITY Analytical standard

Synonyms

CAS-101831-37-2 | NSC 759642 | DICLAZURIL (MART.) | HMS3715D21 | Nuoqiu | (4-chlorophenyl)[2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl]acetonitrile | DICLAZURIL [MART.] | Diclazurilo [Spanish] | Diclazuril (USP/INN) | T70016 | DTXC

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

CAS-101831-37-2 | NSC 759642 | DICLAZURIL (MART.) | HMS3715D21 | Nuoqiu | (4-chlorophenyl)[2, 6-dichloro-4-(3, 5-dioxo-4, 5-dihydro-1, 2, 4-triazin-2(3H)-yl)phenyl]acetonitrile | DICLAZURIL [MART.] | Diclazurilo [Spanish] | Diclazuril (USP/INN) | T70016 | DTXC

Especificaciones y pureza

analytical standard

Mecanismos bioquímicos y fisiológicos

Potent antiprotozoal agent. Induces morphological changes and attenuates mitochondrial transmembrane potential in merozoites. Prevents congenital toxoplasmosis and shows anticoccidial effects in vivo. Orally active.

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
• IUPAC Name: 2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
• InChIKey: ZSZFUDFOPOMEET-UHFFFAOYSA-N
• INCHI: 1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
• Isómeros SMILES: C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
• WGK Alemania: 2
• Peso molecular: 407.64
• Reaxy-Rn: 4336873
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4336873&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylacetonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylacetonitriles
• Alternative Parents: Diphenylmethanes Dichlorobenzenes Aryl chlorides 1,2,4-triazines Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylacetonitrile - Diphenylmethane - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,2,4-triazine - Triazine - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.
• 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)

VDR Tclin Vitamin D receptor (26531 Activities)

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NR1I2 Tchem Pregnane X receptor (6667 Activities)

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

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GMNN Tbio Geminin (128009 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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

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ENTPD5 Tbio Ectonucleoside triphosphate diphosphohydrolase 5 (478 Activities)

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Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

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Eimeria tenella (990 Activities)

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Plasmodium falciparum (966862 Activities)

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Eimeria acervulina (464 Activities)

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Toxoplasma gondii (4585 Activities)

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Gallus gallus (1187 Activities)

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Influenza A virus (11224 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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PA Polymerase acidic protein (806 Activities)

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

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PA PA/PB1 (167 Activities)

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SARS-CoV-2 (38078 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 291-297°C
• Peso molecular: 407.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 405.979 Da
• Monoisotopic Mass: 405.979 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 629.000
• 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: 1

Referencias

1. Hongtao Zhang, Lei Zhang, Ganglin Ren, Hongbin Si, Xingju Song, Xianyong Liu, Xun Suo, Dandan Hu.  (2023)  Forward genetic analysis of monensin and diclazuril resistance in Eimeria tenella.  International Journal for Parasitology-Drugs and Drug Resistance,      [PMID:37247559] [10.1016/j.ijpddr.2023.05.002]

2. Yao Wang, Yongxiao Chai, Qisheng Qian, Yue Liang, Xin-xin Chen, Guangxu Xing, Liutao Zhao, Songlin Qiao, Rui Li, Gaiping Zhang.  (2026)  Honokiol Inhibits Porcine Reproductive and Respiratory Syndrome Virus Proliferation by Targeting Viral RNA Polymerase.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41693164] [10.1021/acs.jafc.5c11753]