Pyrazinamide - Moligand™, ≥98% , CAS No.98-96-4

CAS: 98-96-4 Cat. No.: P129219 Peso molecular: 123.11 Beilstein Registry Number: 112306 Número EC: 202-717-6

GRADE & PURITY Moligand™, ≥98%

Synonyms

Pyrazinamdie | Pyrazinamid | PYRAZINAMIDE COMPONENT OF RIFATER | DTXCID801215 | Isopas | Pirazinamida | Pyrazinamide [USP:INN:BAN:JAN] | Pyrazine-2-carboxylic acid amide | Rifafour | Unipyranamide | Prestwick1_000514 | Pyrazide | pyrazinoic acid amide | M

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Pyrazinamdie | Pyrazinamid | PYRAZINAMIDE COMPONENT OF RIFATER | DTXCID801215 | Isopas | Pirazinamida | Pyrazinamide [USP:INN:BAN:JAN] | Pyrazine-2-carboxylic acid amide | Rifafour | Unipyranamide | Prestwick1_000514 | Pyrazide | pyrazinoic acid amide | M

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Cell permeable prodrug of pyrazinoic acid. Converts intracellularly to pyrazinoic acid by the action of bacterial nicotinamidase/pyrazinamidase. Shows broad spectrum bacteriostatic effects and bactericidal effects against Mycobacterium tuberculosis in viv

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Grado

Moligand™

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.

Pureza

≥98%

Propiedades del producto

• ALogP: -0.6

Nombres e identificadores

• Pubchem Sid: 504750455
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750455
• Sonrisas canónicas: C1=CN=C(C=N1)C(=O)N
• IUPAC Name: pyrazine-2-carboxamide
• InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-N
• INCHI: 1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
• Isómeros SMILES: C1=CN=C(C=N1)C(=O)N
• RTECS: UQ2275000
• Peso molecular: 123.11
• Beilstein: 112306
• Reaxy-Rn: 112306
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112306&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazines
• Alternative Parents: Heteroaromatic compounds Carboximidic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine - Heteroaromatic compound - Azacycle - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
• External Descriptors: a carboxamide

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)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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F2 Tclin Thrombin (11687 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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HMGCR Tclin HMG-CoA reductase (2475 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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INSR Tclin Insulin receptor (5558 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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GCGR Tclin Glucagon receptor (2563 Activities)

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Objetivos asociados (no humanos)

fabI Enoyl-[acyl-carrier-protein] reductase (206 Activities)

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Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

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Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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Ltc4s Leukotriene C4 synthase (1 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Ntsr1 Neurotensin receptor 1 (48 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Bdkrb1 Bradykinin B1 receptor (77 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 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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Mycobacterium avium (4587 Activities)

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Mycobacterium kansasii (6484 Activities)

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Mycolicibacterium phlei (631 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Mycobacterium tuberculosis variant bovis (1746 Activities)

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Mycolicibacterium smegmatis (8003 Activities)

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Mycobacteroides chelonae (540 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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Leishmania donovani (89745 Activities)

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Trypanosoma cruzi (99888 Activities)

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Cavia porcellus (23802 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Influenza A virus (11224 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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MDCK (10148 Activities)

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Vero (26788 Activities)

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J774 (3120 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Mycolicibacter terrae (137 Activities)

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Trichophyton mentagrophytes (4846 Activities)

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Plasma (328 Activities)

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Serum (58 Activities)

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Mycobacterium tuberculosis variant bovis BCG (1626 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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pncA PYRAZINAMIDASE/NICOTINAMIDAS PNCA (PZase) (2 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water (50 mg/ml), methanol (13.8 mg/ml at 25 °C), ethanol (5.7 mg/ml at 25 °C), chloroform (7.4 mg/ml at 25 °C), and DMSO.
• Punto de fusión (°C): 189-191°C
• Peso molecular: 123.110 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 123.043 Da
• Monoisotopic Mass: 123.043 Da
• Topological Polar Surface Area: 68.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 115.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1

Referencias

1. Hehe Bai, Wenjun Gong, Yating Pang, Chaoyang Shi, Zhigang Zhang, Lili Guo, Yafeng Li, Lili Guo, Wenming Wang, Hongfei Wang.  (2023)  Synthesis, cytotoxicity, and biomacromolecule binding: Three isomers of nitrosylruthenium complexes with bidentate bioactive molecules as co-ligands.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:37245757] [10.1016/j.ijbiomac.2023.125009]

2. Zhiyong Zheng, Yuehua Deng, Weining Xie, Sirui Chen, Xiaoxiao Liang, Shiyuan Liu, Yanbin Jiang, Huaiyu Yang.  (2023)  Co-Former Screening Method for Multicomponent Crystals Based on Partial Least Squares Regression: A Case Study of Ciprofloxacin.  CRYSTAL GROWTH & DESIGN,      [PMID:] [10.1021/acs.cgd.2c01414]

3. Ying Zhang, Xie-an Yu, Yiting Hu, Xuefei Bai, Ran Zhang, Mi Lu, Jianhui Sun, Jiangwei Tian, Bo-Yang Yu.  (2020)  A polydopamine-polyethyleneimine/quantum dot sensor for instantaneous readout of cell surface charge to reflect cell states.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2020.128696]