QDIS blogged about Bristol-Myers and AstraZeneca teaming up for a new drug called dapagliflozin. Now, dapagliflozin is, this week, the most used search keyword in Google, leading to Chemical blogspace.
I wondered what the chemical structure of this compound is. The AstraZeneca and Bristol-Myers Squibb websites don't say. Since everything in pharma is patented I went to the US patent database and a search for DPP-4 AND inhibitor found the patents 6,995,183 and 6,995,180. But that does not help me either.
Does anyone know the chemical structure of this compound? Just the InChI would be fine...
Labels
CDK (96) chemistry (55) Bioclipse (53) chemoinformatics (46) RDF (29) InChI (24) JChemPaint (20) metabolomics (19) blogging (18) publishing (18) QSAR (17) cheminformatics (17) Java (16) Jmol (16) Blue Obelisk (15) Chemical blogspace (15) open data (15) CML (14) bioinformatics (14) pubchem (14) semantic web (14) ACS (11) Taverna (11) NMR (10) google (10) ODOSOS (9) SMILES (9) git (9) literature (9) ChemSpider (8) Eclipse (8) RDFa (8) SPARQL (8) Wikipedia (8) XMPP (8) cdkws2009 (8) chemometrics (8) conference (8) descriptors (8) science (8) MetWare (7) database (7) firefox (7) microformats (7) nature (7) opensource (7) workshop (7) Chicago (6) R (6) SourceForge (6) Ubuntu (6) greasemonkey (6) io-data (6) unit testing (6) FOAF (5) JOELib (5) JSF (5) JUnit (5) KDE (5) RSS (5) SENECA (5) Strigi (5) atom types (5) creative commons (5) crystallography (5) development (5) editor (5) friendfeed (5) javascript (5) license (5) mass spectroscopy (5) molecular (5) molecules (5) ontologies (5) open source (5) CMLRSS (4) CUBIC (4) Debian (4) HTML (4) KEGG (4) KNIME (4) NMRShiftDB (4) Open Notebook Science (4) PhD (4) Postgenomic.com (4) RSC (4) SWT (4) Slashdot (4) Uppsala (4) XML (4) XML Schema (4) blogspace (4) connotea (4) peer review (4) reaction (4) sechemtic (4) text mining (4) web2.0 (4) webservices (4)
Wednesday, March 14, 2007
What is dapagliflozin?
License: Creative Commons 2.5 - Attribution 
Subscribe to:
Post Comments (Atom)
hCard
Posts
3 peer reviews:
Dear Egon,
maybe I'm a little bit late with my comment, but dapagliflozin is not a DPP-4 inhibitor but a sodium glucose cotransporter type 2 (SGLT-2) inhibitor. Still no concrete structure on the horizon, so no inchi.
But it should be one of those (see link) , especially the process patent of 2004
http://www.wipo.int/patentscopedb/en/rss.jsp?C=1&QUERY=%28ABE%2fSGLT%2a%29+AND+%28PA%2fBristol%2a%29+AND+DE%2fglucose+
So it's a C-aryl glucoside.
Here is where the structure of dapagliflozin is posted:
http://www.ama-assn.org/ama1/pub/upload/mm/365/dapagliflozin.pdf
Egon...the structure that you posted to Wikipedia has lost the stereochemistry from the ring (see the question marks in the stereo layer). I'd suggest correcting it for accuracy.
Also, the structure deposition functionality we've been promising on ChemSpider is now in beta..if you'd like to take a look let me know. The link below was generated with about 3 minutes work once I'd drawn the structure (actually converted your Wikipedia InChI and added stereo back in).
http://www.chemspider.com/docs/dapagliflozin.png
This capability will be generically available to everyone shortly and is one step further along to the wiki-like environment we've been promising...and yes, we have lots more to do.
Post a Comment