Temozolomide - Moligand™, ≥98%(HPLC) , DNA inhibitor, CAS No.85622-93-1, DNA inhibitor

CAS: 85622-93-1 Cat. No.: T127425 Fórmula: C₆H₆N₆O₂ Peso molecular: 194.15 Número CE: 630-358-9 PubChem CID: 5394

GRAU & PUREZA Moligand™, ≥98%(HPLC)

Synonyms

4-methyl-5-oxo-2,3,4,6,8-pentazabicyclo[4.3.0]nona-2,7,9-triene-9-carboxamide | CCRG 81045 | NSC 362856 | TMZ | 3,4-Dihydro-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide | 8-Carbamoyl-3-methylimidazo[5,1-d]-1,2,3,5-tetrazin-4(3H)-one | TZM

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Visão geral

Temozolomide is a DNA damage inducer.
An apoptosis inducer which causes arrest at the G2/M cell cycle checkpoint.

Especificações

Sinónimos

4-methyl-5-oxo-2,3,4,6,8-pentazabicyclo[4.3.0]nona-2,7,9-triene-9-carboxamide | CCRG 81045 | NSC 362856 | TMZ | 3,4-Dihydro-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide | 8-Carbamoyl-3-methylimidazo[5,1-d]-1,2,3,5-tetrazin-4(3H)-one | TZM

Especificações e pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

enzyme. Research has also been conducted to determine whether MGMT inhibitors such as O-6-benzylguanine might help to increase the efficacy of temozolomide. Furthermore, temozolomide has been implicated in causing arrest at the G2/M cell cycle checkpoint,

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

DNA inhibitor

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%(HPLC)

Propriedades do produto

ALogP

-1.1

Nomes e identificadores

Pubchem Sid

504750883

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750883

Sorrisos canónicos

CN1C(=O)N2C=NC(=C2N=N1)C(=O)N

IUPAC Name

3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

InChIKey

BPEGJWRSRHCHSN-UHFFFAOYSA-N

INCHI

1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)

SMILES isoméricas

CN1C(=O)N2C=NC(=C2N=N1)C(=O)N

WGK Alemanha

3

RTECS

NJ5927050

PubChem CID

5394

Peso molecular

194.15

Reaxy-Rn

5547136

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazotetrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazotetrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazotetrazines
• Alternative Parents: 2-heteroaryl carboxamides Carbonylimidazoles Tetrazines N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazotetrazine - 2-heteroaryl carboxamide - Imidazole-4-carbonyl group - N-substituted imidazole - Tetrazine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as imidazotetrazines. These are organic polycyclic compounds containing an imidazole ring fused to a tetrazine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Tetrazine is a six-membered aromatic heterocycle made up of four nitrogen atoms and a two carbon atoms.
• External Descriptors: monocarboxylic acid amide - triazene derivative - imidazotetrazine

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

Alvos associados (humanos)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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

PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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

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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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 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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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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

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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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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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 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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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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ESR2 Tclin Estrogen receptor beta (9272 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)

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Alvos associados (não humanos)

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

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Mc4r Melanocortin receptor 4 (1205 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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Abcb1b P-glycoprotein 1 (174 Activities)

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Hdac6 Histone deacetylase 6 (222 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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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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MDCK (10148 Activities)

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TLX-5 (157 Activities)

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C6 (2371 Activities)

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RG2 (196 Activities)

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B16-F10 (4610 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Plasma (328 Activities)

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Blood brain barrier (2 Activities)

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SARS-CoV-2 (38078 Activities)

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GL261 (68 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water (5 mg/ml at 25 °C), DMSO (39 mg/ml at 25 °C), and ethanol (<1 mg/ml at 25 °C).
• Sensibilidade: Heat sensitive
• Ponto de fusão (°C): 206 °C(dec.)
• Peso molecular: 194.150 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 194.055 Da
• Monoisotopic Mass: 194.055 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 315.000
• 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