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One more plate is added to the pure Natural Products Library making it NPL-800 compounds. Tap natural bioactivity potential with molecules that are primarily sourced from plants with the remaining samples from bacteria, fungus, and animal sources.

TimTec NPL, Natural Product Library, is now composed of 800 pure natural compounds as lead identifying material. Natural molecules tend to be multi-active across targets being inherently bio-available. The value of the library is in broad diversity representation of selected natural material available in screen-ready format. Compounds are primarily sourced from plants with the remaining samples from bacteria, fungus, and animal sources. Common natural sources and reference information is available for the majority of the samples.

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Some molecular motifs are associated with higher biological activity and are given the "privileged" label when found in molecules that are active at two or more different receptors. Revisiting privileged structures is even more momentous now, when investigators are looking for bi-specific therapeutics and when “rediscovery research” is fueling drug repurposing (1,2).

TimTec new selection of privileged structures includes diverse derivatives of 150 Mesoionic, 50 Aminomorpholine, and 340 Dihydropyridine compounds available in sets and for cherry-picking.

Mesoionic compounds are “super-charged" having distinct positive and negative areas. These compounds interact well with biomolecules and are able to cross cellular membranes while having lower toxicity and being non-steroidal. Mesoionic compounds are known to have anti-infective, anti-inflammatory, antitumoral activities, and superoxide radical scavenging ability (3).

Aminomorpholines derivatives were previously reported to have anti-inflammatory and antimicrobial activities and neuropharmacological action (4).

Dihydropyridines are quite famous L-type calcium channel blockers with the long list of brand and generic drug names backing up their blood pressure lowering action.  From chemistry perspective, these are pyridine-based structures. The therapeutic activity of Dihydropyridines in the treatment of hypertension was established in early 1970-s. These structures are still under exploration for the well-studied and, now, new targets potentially becoming neuroprotective medicines and anticancer agents (5).

Additional collections of privileged structures round up the following fragments derivatives:
Benzhydryl;
Biphenyl;
Aza-(and diaza-)biphenyl;
Anilino-pyridine, pyrimidine, or triaz-ine;
Phenylpiperazine.

Discounted price depends on the final number of compounds selected and a required sample size. Structural info is available in a variety of formats. You can request any other structure- or fragment- based selection for us to assemble custom sets.

References:

1.Javis L.M. Two for the Price of One. CEN, Dec 17, 2012.
2.Thayer  A. M. Drug Repurposing. CEN, Oct 1, 2012.
3.
Senff-Ribeiro A, Echevarria A, et.al. Effect of a new 1,3,4-thiadiazolium mesoionic compound (MI-D) on B16-F10 murine melanoma.Melanoma Res. 2003 Oct;13(5):465-71.PMID:14512788
Rodriguesa R F, da Silva E F. A comparative study of mesoionic compounds in Leishmania sp. and toxicity evaluation. Euro. J of Med Chem. Vol 42, Issue 7, July 2007, Pages 1039–1043
Senff-Ribeiro A.,  Echevarria A., et al. ntimelanoma activity of 1,3,4-thiadiazolium mesoionics: a structure-activity relationship study. Anti-Cancer Drugs. 15(3):269-275, March 2004.
Deshpande SR, Pai KV, Pai RS.Design and synthesis of certain mesoionic sydnonyl styrylketones as potential nonsteroidal antiinflammatory agents.Arzneimittelforschung. 2011;61(3):180-5. doi: 10.1055/s-0031-1296186.
Pires Ado R, Noleto GR, et.al. Interaction of 1,3,4-thiadiazolium mesoionic derivatives with mitochondrial membrane and scavenging activity: Involvement of their effects on mitochondrial energy-linked functions.Chem Biol Interact. 2011 Jan 15;189(1-2):17-25. doi: 10.1016/j.cbi.2010.09.030.
4.
Vigorita MG, Previtera T, et. al. N-trifluoroacetyl derivatives as pharmacological agents. V. Evaluation of antiinflammatory and antimicrobial activities of some N-heterocyclic trifluoroacetamides. Farmaco. 1990 Feb;45(2):223-35. PMID: 2133997
Mustafa Y., Hüseyin Ü., et al. Spectroscopic study, antimicrobial activity and crystal structures of N-(2-hydroxy-5-nitrobenzalidene)4-aminomorpholine and N-(2-hydroxy-1-naphthylidene)4-aminomorpholine. J of Mol Str.Vol 738, Issues 1–3, 14 March 2005, Pages 253–260.
Kalm MJ. 4-Aminomorpholines. J. Med. Chem., 1964, 7 (4), pp 427–433. DOI: 10.1021/jm00334a007
5.
Goncharova RI, Dubur GY.Comparative study of the genetic activity of analogs of nucleotide bases and redox coenzymes. I. Absence of mutagenic effect of some derivatives of purine, pyrimidine, and dihydropyridine in experiments with Drosophila melanogaster.Sov Genet. 1971 Jun;7(6):779-82. PMID:5005877
Ghorab MM, Al-Said MS, Nissan YM.Dapson in heterocyclic chemistry, part V: synthesis, molecular docking and anticancer activity of some novel sulfonylbiscompounds carrying biologically active dihydropyridine, dihydroisoquinoline, 1,3-dithiolan, 1,3-dithian, acrylamide, pyrazole, pyrazolopyrimidine and benzochromenemoieties.Chem Pharm Bull (Tokyo). 2012;60(8):1019-28. PMID: 22863706
Fernández-Morales JC, Arranz-Tagarro JA, et. al. Stabilizers of neuronal and mitochondrial calcium cycling as a strategy for developing a medicine for Alzheimer's disease.ACS Chem Neurosci. 2012 Nov 21;3(11):873-83. doi: 10.1021/cn3001069. PMID:23173068

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Fragments.Rainer Mutsch‘s abstract installation, 2006.

Molecular fragment as a part of something yet invisible and more functional structural whole defines Fragment-Based Drug Discovery (FBDD) being used more and more on its own and along with HTS campaigns. FBDD is well established by now with the first fragment-based screening drug being approved, Zelboraf (vemurafenib).

FBDD is credited with covering greater chemical diversity space multiplying optimization options. It is also an economical precursor to HTS as active moieties are identified early on and SAR data can be generated faster.

Fragment screening economy also means smaller library size. Active hits can be identified among just about 500 fragments or less. TimTec Fragment-Based Library, FBL, gathers the pool of 3,200 small and diverse fragments ready for customized subsets selection. Some screening techniques, especially the ones involving fragment mixtures, would make entire FBL-3,200 approachable. FBL design criteria stay mid-way accommodating greater structural diversity and versatility including and going beyond, for example, Ro3 restrictions and playing around “half-molecules”, larger fragments with up to three rings.

We are pleased to report recently published favorable screening results:

Meiby E, Knapp S, et.al. Fragment screening of cyclin G-associated kinase by weak affinity chromatography. Anal Bioanal Chem. 2012 Nov;404(8):2417-25. doi: 10.1007/s00216-012-6335-6

Fragment screening methods vary and can accomodate challenging targets. There is one notable screening method that just has been announced: weak affinity LC/MS. The method allows screening fragments under high-throughput conditions corresponding to >3,500 fragments per day.

Duong-Thi M-D, Bergstrom M, et al. High-Throughput Fragment Screening by Affinity LC-MS. J Biomol Screen. Pub online: Sept 13, 2012. doi:1087057112459271

Extended information about FBL-3,200 design and the screening results

 

Please e-mail your inquiries or call us.

 

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ChemDBSoft

ChemDBsoft V3 is TimTec Software for Managing Chemical Databases

Inexpensive and versatile ChemDBsoft could be the most user-friendly software for keeping, editing, and sharing e-records of your entire chemical inventory. ChemDBsoft equally effortlessly and accurately works for just a handful of records or for a databases size of several million structures. Its interface is similar to a Word document one and requires no training to start creating databases.

ChemDBsoft is compatible with the latest Windows versions and you can choose from three software package options to suit your lab and office needs.

  • ChemDBsoft Light
  • ChemDBsoft Standard
  • ChemDBsoft Standard plus Advanced Modules

 

ChemDBsoft Light is ideal for very small to medium chemicals inventory and can manage up to 50,000 structural records. Light version has a lot of functionalities in common with the full, Standard, version.

A user can create multiple databases and specialized fields within those databases, including ID-number, text, and numerical fields. Entering chemical structures is very easy with over 70 handy templates and advanced structure editor. Besides, structural drawings can be copied and pasted, imported in SDF, and exported in Excel, mol, sdf, txt, lst, and other formats. In other words, ongoing updates and data sharing with your colleagues and vendors is fast.

The software allows you to enter multiple fields for one chemical record to keep track of all information related to the structure. It is possible to search across the fields within one or more databases. Structure field search allows the entire structure, substructure, fragment, or a functional group input. Any search results subsets can be exported in a separate database. What is more, a user can insert any type of document into a database (into an object type field) and insert images as well.

ChemDBsoft V3 Standard is capable of managing nearly unlimited in size databases and is meant for very large chemical inventory. The database is very efficient when it comes down to computing resources -a million records take up to under 1GB. Standard version does structure comparison between databases and has advanced search, import and export functions. For example, Standard version recognizes tautomers, can remove or add salts from or to the structure fields, enables synthesis planning, and has SMILES support. ChemDBsoft V3 Standard is a powerful platform for add-on modules for chemical-physical properties calculations and predictions for drug discovery.

Order ChemDBsoft Standard or Light now


Advanced modules, add-ons forChemDBsoft V3 Standard

  • Structure Processing - advanced SDF files and structure field manipulation, SMILES, InChI and InChI keys generation
  • NMR-spectra processing, IR-spectra processing, MASS-spectra processing
  • Combinatorial Chemistry
  • Web Server extension
  • Barcode Module is free
  • Molecular Properties Optimization Project(MOLPRO) package:
SLIPPER: Solubility, Lipophilicity& Permeability.Prediction of lipophilicity, solubility and the corresponding pH-dependent profiles and drug absorbtion. LogP, LogD, LogSw, FA
HYBOT(Windows) HYBOT(Unix) - Hydrogen bond thermodynamics. Calculation of local and molecular physicochemical descriptors
  • MOLDIVS - Molecular diversity and similarity estimation
  • DISCON - pK Prediction

 

Please contact us describing your chemical database management software needs and tasks for us to recommend a suitable product package. We are available for tech support before and after sales.

A note for our current ChemDBsoft users: Updated and more capable Version 3 (V3) is now available. V2 still remains operational and discounted upgrade can be done on request to enhance existing functionalities and add some new features.

Demo:

For the full summary of ChemDBsoft, its modules,please visit: www.ChemDBsoft.com

 

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10346 DNP-dPEG®4–acidNew dPEG reagents are available in eChemShop

 

 

 

 

The term "dPEG®" is an acronym for "discrete poly(ethylene glycol)" or "discrete PEG". Each dPEG represents a single compound with a unique, specific, single molecular weight (MW) PEG synthesized de novo from pure, small units (e.g., triethylene glycol or tetraethylene glycol). In our numbering system, we name compounds as dPEG®nn, where nn stands for the number of oxygen atoms in the spacer unit. We do this in order to simplify the naming of the compounds. Our catalog has the exact structure of the single compound.

dPEG compounds and their derivatives are suitable for wide range of therapeutic, diagnostic, and molecular engineering applications.

10218 Biotin-dPEG®3-cyanocobalamin

 

 

 

dPEG selection listing

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TimTec in Russia

Chem-TCM is the digital database of molecules from plants used in the traditional Chinese medicine
MyriaScreen II – diversity screening library from Sigma-Aldrich and TimTec