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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.

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Presentation on theme: "Chemistry Information tools in planning New Drug Discovery /Synthesis A Case-Study on Isatin Makarand Waikar & Jyoti Singh Chemical Abstract Service Representative."— Presentation transcript:

1 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

2 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

3 Isatin – Mode of Action Causes an increase in brain monoamine levels Inhibits atrial natriuretic peptide (ANP) binding Antagonises ANP-stimulated particulate guanylate cyclase

4 Isatin It is potential importance as endogenous regulator, Under pathological conditions such as stress disorders and hypertension

5 Isatin is isolated from Plants: Wrightia Tinctoria – DEUDI ; KHIINI Indigofera - Gardenia taitensis - TAHITI; OCE Couroupita guianensis - AYAHUMA

6 Reported Therapeutic Applications

7 CAS Registry Number of Isatin

8 CAS Registry information

9 Additional Information on Isatin

10 NAPRALERT : Ayahuma

11

12 NAPRALERT : Kaute’enua

13 Scope of Studies carried out

14 EMBASE :

15 SPECINFO : Mass Spectrum

16 SPECINFO : IR Spectrum

17 SPECINFO : NMR Spectrum

18 Various Options to Explore!

19

20 Registry record of Isatin …

21 Experimental Property Data

22 Structure Drawing Option

23 Using Ring Lock-out tool

24 Real atom attachments

25 Study the the possible Substitutions

26

27

28 Locating the family of Isatins

29 Isotope labeled Isatins

30 Salts of Isatins

31 Substructure search on Isatin

32 Substances having Isatin Nucleus

33

34 Analyse/Refine

35 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

36 Refining Options

37 Excluding Isotope labeled compounds

38 Lipinsky Rule of Five

39 Drug like Molecules

40 Locking 6 th and 7 th positions

41

42 Locate all references on 3396 compounds

43 List of references…

44 Selective References on : Biological Study Uses

45 List of Selective References

46 Analyse/Refine

47 Analysis–Company/Organisation

48

49 Categorise – Purified Substances

50 Categorise–Medicinal Application

51 Panorama–mine and visualisation tool

52

53

54 Intellectual Property – Novel Substances

55 Heterocyclic substitution :

56 Is this Novel?

57 Welcome to MARPAT ! Database of Generically claimed susbstances Used to access Novelty, obviousness, patentability of compounds of Natural Origin

58 MARPAT – WO

59 Thank you!


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