Chemistry Information tools in planning New Drug Discovery /Synthesis

A Case-Study on IsatinMakarand Waikar & Jyoti Singh

Chemical Abstract Service Representative

Sci-Edge Information, Pune

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

Isatin – Mode of Action

Causes an increase in brain monoamine levels

Inhibits atrial natriuretic peptide (ANP) binding

Antagonises ANP-stimulated particulate guanylate cyclase

Isatin

It is potential importance as endogenous regulator,

Under pathological conditions such as stress disorders and hypertension

Isatin is isolated from Plants:

Wrightia Tinctoria – DEUDI ; KHIINI

Indigofera -

Gardenia taitensis - TAHITI; OCE

Couroupita guianensis - AYAHUMA

Reported Therapeutic Applications

CAS Registry Number of Isatin

CAS Registry information

Additional Information on Isatin

NAPRALERT : Ayahuma

NAPRALERT : Ayahuma

NAPRALERT : Kaute’enua

Scope of Studies carried out

EMBASE :

SPECINFO : Mass Spectrum

SPECINFO : IR Spectrum

SPECINFO : NMR Spectrum

Various Options to Explore!

Registry record of Isatin …

Experimental Property Data

Structure Drawing Option

Using Ring Lock-out tool

Real atom attachments

Study the the possible Substitutions

Study the the possible Substitutions

Study the the possible Substitutions

Locating the family of Isatins

Isotope labeled Isatins

Salts of Isatins

Substructure search on Isatin

Substances having Isatin Nucleus

Substances having Isatin Nucleus

Analyse/Refine

Refining the Isatins obtained by:

Removing isotope labeled compounds

Selecting only drug like substances by applying Lipinsky rule of Five.

Blocking 6th and 7th position for substitutions

Refining Options

Excluding Isotope labeled compounds

Lipinsky Rule of Five

Drug like Molecules

Locking 6th and 7th positions

Locate all references on 3396 compounds

List of references…

Selective References on :Biological Study

Uses

List of Selective References

Analyse/Refine

Analysis–Company/Organisation

Categorise – Purified Substances

Categorise–Medicinal Application

Panorama–mine and visualisation tool

Intellectual Property – Novel Substances

Heterocyclic substitution :

Is this Novel?

Welcome to MARPAT !

Database of Generically claimed susbstances

Used to access Novelty, obviousness, patentability of compounds of Natural Origin

MARPAT – WO 2005013949

Thank you!

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