tag:blogger.com,1999:blog-2546008714740235720.post356168481512996075..comments2024-03-25T07:19:52.909+00:00Comments on The ChEMBL-og: New Drug Approvals 2011 - Pt. XXIX (ruxolitinib phosphate) (Jakafi ™)Unknownnoreply@blogger.comBlogger3125tag:blogger.com,1999:blog-2546008714740235720.post-86054569191225145992011-11-19T16:59:35.723+00:002011-11-19T16:59:35.723+00:00Hi, Thanks Dave. You are right.
The post failed t...Hi, Thanks Dave. You are right.<br /><br />The post failed to discriminate between the dosed salt (ruxolitinib phosphate) and the active compound form (ruxolitinib). I've reworded this.<br /><br />More interesting though is that the original ChEMBL structure came from the paperhttp://www.sciencedirect.com/science?_ob=MiamiImageURL&_cid=271398&_user=776054&_pii=S0960894X10014770&_check=y&_origin=&_coverDate=15-Dec-2010&view=c&wchp=dGLbVlt-zSkzk&md5=f0b47b7a41bbbfcea9c233b718ea7531/1-s2.0-S0960894X10014770-main.pdf and the structure is correct as drawn in the primary literature, since this is the only version currently in ChEMBL, the wrong enantiomer was tagged. So it is an example of an error in the literature being propagated. It's quite interesting, that the paper itself is about a different series, and the Incyte compound is listed as prior art, and we know from some error benchmarking in ChEMBL, that chemists drawing someone else's compound is a common source of errors.<br /><br />So we'll fix this, and many thanks. Community curation at it's best!jpohttps://www.blogger.com/profile/11392161215016795205noreply@blogger.comtag:blogger.com,1999:blog-2546008714740235720.post-76389672881788155592011-11-19T12:48:09.641+00:002011-11-19T12:48:09.641+00:00Actually, as soon as I posted that last comment I ...Actually, as soon as I posted that last comment I realised that there is another serious error in the post, and as a result in the ChemSpider links that I posted. The image that is in the post is the correct enantiomer (R), however the ChEMBL article and standard InChIkey are for the S-enantiomer.<br /><br />The correct ChemSpider links are,<br /><br />Ruxolitinib:<br />http://www.chemspider.com/Chemical-Structure.25027389.html<br /><br />Jakafi:<br />http://www.chemspider.com/Chemical-Structure.26286920.htmlAnonymoushttps://www.blogger.com/profile/12152234414570001922noreply@blogger.comtag:blogger.com,1999:blog-2546008714740235720.post-62792457298825497082011-11-19T12:28:52.549+00:002011-11-19T12:28:52.549+00:00Thanks for the post it prompted me to do some Chem...Thanks for the post it prompted me to do some ChemSpider curation and deposition. However, as I looked at the post and the data, there is some confusion about Ruxolitinib and Jakafi. While they are related they are not exactly the same, but in the post this is not always clear.<br /><br />Ruxolitinib:<br />http://www.chemspider.com/Chemical-Structure.24750936.html<br /><br />Jafaki:<br />http://www.chemspider.com/Chemical-Structure.26286919.htmlAnonymoushttps://www.blogger.com/profile/12152234414570001922noreply@blogger.com