Microsoft word - finding compound information.doc

Finding chemical and other property information for drugs and other biological active
substances
There is a large selection of chemistry databases, reference resources, books, and other materials in which you might find information about a particular drug or other biologically active substance. Suggested here are a few of the ones I think you will find most useful, but if you run into difficulty finding information, contact me for suggestions for other resources. Generally, you will find it easier to find useful information on a particular drug or substance than on a general class of substance. Here is a suggested approach for researching the chemistry, properties, and other information about your selected substance. 1) Identify synonyms for drug or compound of interest – Synonyms may be trade or generic or chemical names or may be another type of identifier (e.g, CAS Registry Number). a. SciFinder Scholar (use Locate a Chemical Substance, enter trade or generic name) b. Merck Index (Crerar, Reference, Floor 1, call number RS356.M552, use name c. Combined Chemical Dictionaries (search trade or generic name in Chemical 2) Basic chemical properties like solubility, melting point, chemical structure, etc. are usually more easily found in handbooks, encyclopedias, dictionaries, registries or other reference type resources (sometimes called “secondary” resources, since they gather together information that is widely dispersed in the “primary” or journal article/ patent literature). You may need to use one or another of the synonyms identified earlier to search. Besides the basic chemical information, you may find other types of information that are of interest – economic importance, industrial uses, toxicology, safe handling instructions, history, etc. a. SciFinder Scholar (use Locate a Chemical Substance, and click on the microscope tool in the results display to see detailed information on the substance) b. Merck Index (Crerar, Reference, Floor 1, call number RS356.M552, use name c. Combined Chemical Dictionaries (properties are listed in the record, not only for the substance, but for salts, and other derivatives) d. Knovel e-books collection (search by generic or trade name or CAS Registry Number; these are handbooks and textbooks with sometimes very detailed information available) e. Kirk-Othmer Encyclopedia of Chemical Technology (good source for background information, additional references for reading, and commercial production) f. Ullmann’s Encyclopedia of Industrial Chemistry (“industrial” includes the pharmaceutical industry, good source for background information, additional references for reading, and commercial production) 3) Synthesis or preparation of the substance may be located using databases and reference resources specifically geared toward chemical reaction information. Chemists generally search these databases by drawing chemical structures of desired product (i.e., the drug), although you can often also find a substance by name in some of the databases. The information about the synthesis is usually accompanied by a reference to the original journal article (or patent in the case of many drugs) where the synthesis is reported. Generally look for the earliest reference for a synthesis, since it will likely contain the most complete information. If you run into difficulties in locating a preparation, this is a really good time to contact me – I can assist you in running a structural query, or may be able to suggest an alternative resource. a. SciFinder Scholar (Locate a Substance, then Get References related to b. Combined Chemical Dictionaries (look for references with (synth) for synthesis) More details about and links to the resources mentioned above are available from the library’s Chemistry Subject Guide at: http://www.lib.uchicago.edu/e/su/chem/databasehome.html SciFinder Scholar requires a software download; it would probably be easier just to come to the library and use one of our machines to access it. Other resources may require special plug-ins to do structure based searches; contact me if you have any difficulties.
EXAMPLE:
Lipitor
The following is an example of the information you might find in the course of your research.
Using Lipitor as an example, I have tried to give you some hints on getting the best results, but
again, please contact me for additional assistance, as needed.

Using SCIFINDER SCHOLAR to find synonyms and basic information about the
substance: Select Locate / Locate Substances / enter “lipitor” and click OK / click on
microscope button in the results display to see the full substance record:
Registry Number: 134523-03-8
(Reference books on chemicals, drugs and other substances often have a CAS Registry Number index – with this number you might be able to find the compound easily in a lot of different resources)
Formula:

CA Index Name: 1H-Pyrrole-1-heptanoic
2-(4-fluorophenyl)- , -dihydroxy-5-(1-methylethyl)-3- phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), ( R, R)- (9CI)
Other Names: 1H-Pyrrole-1-heptanoic
2-(4-fluorophenyl)- , -dihydroxy-5-(1-methylethyl)-3- phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), [R-(R*,R*)]-; Atorvastatin calcium; Atorvastatin hemicalcium; Atorvastatin hemicalcium salt; CI 981; Lipitor; Sortis; Tahor; YM 548 Experimental Properties (Click on this link when you see it for your substance – you might find solubility, melting point, boiling point, spectra or more) -- Resources --

References: ~251
Database: REGISTRY

Source: http://www.xcitr.org/sites/default/files/xcitr-doc/21/finding%20compound%20information06112009.pdf