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Chemistry Information tools in planning New Drug Discovery /Synthesis A Case-Study on Isatin Makarand Waikar & Jyoti Singh Chemical Abstract Service Representative Sci-Edge Information, Pune
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Isatin - Indole-2,3-dione Occurs in body fluids and tissues Endogenous Regulator in the Brain Has many therapeutic applications as antitumor agent, antibacterial agent, anxiogenic, antihypertensive etc
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Isatin – Mode of Action Causes an increase in brain monoamine levels Inhibits atrial natriuretic peptide (ANP) binding Antagonises ANP-stimulated particulate guanylate cyclase
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Isatin It is potential importance as endogenous regulator, Under pathological conditions such as stress disorders and hypertension
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Isatin is isolated from Plants: Wrightia Tinctoria – DEUDI ; KHIINI Indigofera - Gardenia taitensis - TAHITI; OCE Couroupita guianensis - AYAHUMA
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Reported Therapeutic Applications
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CAS Registry Number of Isatin
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CAS Registry information
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Additional Information on Isatin
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NAPRALERT : Ayahuma
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NAPRALERT : Kaute’enua
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Scope of Studies carried out
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EMBASE :
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SPECINFO : Mass Spectrum
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SPECINFO : IR Spectrum
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SPECINFO : NMR Spectrum
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Various Options to Explore!
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Registry record of Isatin …
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Experimental Property Data
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Structure Drawing Option
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Using Ring Lock-out tool
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Real atom attachments
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Study the the possible Substitutions
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Locating the family of Isatins
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Isotope labeled Isatins
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Salts of Isatins
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Substructure search on Isatin
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Substances having Isatin Nucleus
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Analyse/Refine
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Refining the Isatins obtained by: Removing isotope labeled compounds Selecting only drug like substances by applying Lipinsky rule of Five. Blocking 6 th and 7 th position for substitutions
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Refining Options
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Excluding Isotope labeled compounds
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Lipinsky Rule of Five
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Drug like Molecules
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Locking 6 th and 7 th positions
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Locate all references on 3396 compounds
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List of references…
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Selective References on : Biological Study Uses
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List of Selective References
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Analyse/Refine
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Analysis–Company/Organisation
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Categorise – Purified Substances
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Categorise–Medicinal Application
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Panorama–mine and visualisation tool
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Intellectual Property – Novel Substances
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Heterocyclic substitution :
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Is this Novel?
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Welcome to MARPAT ! Database of Generically claimed susbstances Used to access Novelty, obviousness, patentability of compounds of Natural Origin
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MARPAT – WO 2005013949
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Thank you! info@sciedgeinfo.com
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