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14114-45-5

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14114-45-5 Usage

Class

Xanthine alkaloids

Structural Similarity

Theobromine

Derivative of

Caffeine

Enzyme Inhibition

Potent inhibitor of monoamine oxidase B (MAO-B)

Role in Metabolism

MAO-B plays a role in the metabolism of neurotransmitters like dopamine and serotonin

Research Interest

Potential treatment for neurodegenerative diseases (Parkinson's and Alzheimer's)

Additional Effects

Shown promising anti-inflammatory and neuroprotective effects in preclinical studies

Further Research

Needed to fully understand its pharmacological properties and potential therapeutic applications

Check Digit Verification of cas no

The CAS Registry Mumber 14114-45-5 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 1,4,1,1 and 4 respectively; the second part has 2 digits, 4 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 14114-45:
(7*1)+(6*4)+(5*1)+(4*1)+(3*4)+(2*4)+(1*5)=65
65 % 10 = 5
So 14114-45-5 is a valid CAS Registry Number.

14114-45-5SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 14, 2017

Revision Date: Aug 14, 2017

1.Identification

1.1 GHS Product identifier

Product name 1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione

1.2 Other means of identification

Product number -
Other names 7-propargyl-1,3-dimethylxanthine

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:14114-45-5 SDS

14114-45-5Relevant articles and documents

Design, synthesis, and in silico studies of novel eugenyloxy propanol azole derivatives having potent antinociceptive activity and evaluation of their β-adrenoceptor blocking property

Behrouz, Somayeh,Soltani Rad, Mohammad Navid,Taghavi Shahraki, Bahareh,Fathalipour, Mohammad,Behrouz, Marzieh,Mirkhani, Hossein

, p. 147 - 164 (2019)

The design, synthesis, antinociceptive and β-adrenoceptor blocking activities of several eugenyloxy propanol azole derivatives have been described. In this synthesis, the reaction of eugenol with epichlorohydrin provided adducts 3 and 4 which were N-alkylated by diverse azoles to obtain the eugenyloxy propanol azole analogues in good yields. Adducts 3 and 4 were also reacted with azide ion to obtain the corresponding azide 6. The ‘Click’ Huisgen cycloaddition reaction of 6 with diverse alkynes afforded the title compounds in good yields. The synthesized eugenyloxy propanol azole derivatives were in vivo studied for the acute antinociception on male Spargue Dawley rats using tail-flick test. Compounds 5f, 5g, 7b and 11a exhibited potent analgesic properties in comparison with eugenol as a standard drug. In addition, all compounds were ex vivo tested for β-adrenoceptor blocking properties on isolated left atrium of male rats which exhibited partial antagonist or agonist behaviour compared to the standard drugs. The molecular docking study on the binding site of transient receptor potential vanilloid subtype 1 (TRPV1) has indicated that like capsaicin, eugenyloxy propanol azole analogues exhibited the strong affinity to bind at site of TPRV1 in a “tail-up, head-down” conformation and the presence of triazolyl moieties has played undeniable role in durable binding of these ligands to TRPV1. The in silico pharmacokinetic profile, drug likeness and toxicity predictions carried out for all compounds determined that 5g can be considered as potential antinociceptive drug candidate for future research.

Reisch,Seeger

, p. 851,856 (1977)

Design, synthesis, anticancer, antimicrobial activities and molecular docking studies of theophylline containing acetylenes and theophylline containing 1,2,3-triazoles with variant nucleoside derivatives

Ruddarraju, Radhakrishnam Raju,Murugulla, Adharvana Chari,Kotla, Ravindar,Chandra Babu Tirumalasetty, Muni,Wudayagiri, Rajendra,Donthabakthuni, Shobha,Maroju, Ravichandar,Baburao,Parasa, Lakshmana Swamy

, p. 379 - 396 (2016/08/04)

A new series of theophylline containing acetylene derivatives (6a–6b and 7–13) and theophylline containing 1,2,3-triazoles with variant nucleoside derivatives (20–32) have been designed and synthesized. These compounds were screened for anticancer and antimicrobial activity. Further the computational docking and 2D QSAR were performed using MOE software to identify novel scaffolds. The results showed that compound 29 and 30 exhibit significant cytotoxic effect on all four cancer cells such as lung (A549), colon (HT-29), breast (MCF-7) and melanoma (A375) with IC50values of 2.56, 2.19, 1.89, 4.89?μM and 3.57, 2.90, 2.10, 5.81?μM respectively. Whereas quite different results were observed for these compounds in antimicrobial studies. Compounds 11, 21 and 26 have exhibited significant minimum inhibitory concentrations (MIC) against Staphylococcus aureus, Bacillus cereus, Escherichia coli and Pseudomonas aeruginosa. The docking studies demonstrate that compound 27, 28, 29 and 30 have good dock score and binding affinities with various therapeutic targets in cancer cell proliferation. In addition these compounds have shown acceptable correlation with bioassay results in the regression plots generated in 2D QSAR models. This is the first report to demonstrate the theophylline containing acetylene derivatives and theophylline containing 1,2,3-triazole nucleoside hybrids as potential anticancer and antimicrobial agents with comprehensive in silico analysis.

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