KinasePro

Kinase Chemistry – Just a year and a half behind the times.

Chemical descriptors of clinical stage kinase inhibitors

Posted by kinasepro on August 25, 2007

– pretty pictures – no data –

The previous post has some background, and there’s a legend here. Of note – the logic is such that a compound is represented by a vertical bar which is equal or less then the value in its x-axis label but greater then the previous label.

For instance in the Molecular Weight graph below: Of the FDA approved kinase inhibitors there is 1 with 600 < 550; 3 with MW 500 < 450; 2 with 400 < 350; and 1 with 450 <400.

molecular weight

molar refractivity

polar surface area

rotatable bonds

hydrogen bond donors

hydrogen bond acceptors

calculated log p

calculated log d

in due time the raw data will be released.

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2 Responses to “Chemical descriptors of clinical stage kinase inhibitors”

  1. Nice work! Can we look forward to a retrospective view of all the clinical candidates that have failed? Go on…..it should only take you another couple of months 🙂

  2. kinasepro said

    I’ve tried to look at this a bit. It would certainly be a tidy picture if for instance all the Ph1 failures were a result of breaking 2 or more of the rules… but I think things are likely more complicated then that. One difficulty in even putting the data together is that companies are usually not that forthcoming about why their drugs fail in the clinic.

    For instance, recently Schering-plough suspended a compound and all we have to go on is an 8k from Pharmacopeia (via pharmalive):

    Schering-Plough Corporation (“Schering-Plough”) informed Pharmacopeia, Inc. (the “Company”) that Schering-Plough has suspended the Phase 1 clinical development of a compound targeting a metabolic disease indication that was discovered in the Company’s collaboration with Schering-Plough.

    No structure, no target, no rationale… They do this b/c they are still working on the target likely with higher hopes for a second generation molecule.

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