06IVK87M04

Synopsis, Chemistry

Product Search

API SUPPLIERS

API Suppliers

US DMFs Filed

CEP/COS Certifications

JDMFs Filed

Other Certificates

Other Suppliers

API REF. PRICE (USD / KG)

API Market Place

INTERMEDIATES

DOSSIERS // FDF

USA (Orange Book)

Europe

Canada

Australia

South Africa

Uploaded Dossiers

GLOBAL SALES (USD Million)

U.S. Medicaid

Annual Reports

FDF Market Place

EXCIPIENTS

PATENTS & EXCLUSIVITIES

USFDA Orange Book Patents

USFDA Exclusivities

DIGITAL CONTENT

Blog #PharmaFlow

News

REF STANDARD

EDQM

USP

Other Listed Suppliers

SERVICES

Also known as: Pu-h71, 873436-91-0, Pu-h 71, Pu h71, Zelavespib, Puh-71

Molecular Formula

C₁₈H₂₁IN₆O₂S

Molecular Weight

512.4 g/mol

InChI Key

SUPVGFZUWFMATN-UHFFFAOYSA-N

FDA UNII

06IVK87M04

Zelavespib is a purine-based heat shock protein 90 (Hsp90) inhibitor with potential antineoplastic activity. Zelavespib specifically inhibits active Hsp90, thereby inhibiting its chaperone function and promoting the proteasomal degradation of oncogenic signaling proteins involved in tumor cell proliferation and survival. This may result in the inhibition of cellular proliferation in susceptible tumor cell populations. Hsp90, a molecular chaperone protein, is upregulated in a variety of tumor cell types.

1 2D Structure

06IVK87M04

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

2.1.2 InChI

InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)

2.1.3 InChI Key

SUPVGFZUWFMATN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N

2.2 Other Identifiers

2.2.1 UNII

06IVK87M04

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Pu H71

2. Pu-h71

2.3.2 Depositor-Supplied Synonyms

1. Pu-h71

2. 873436-91-0

3. Pu-h 71

4. Pu H71

5. Zelavespib

6. Puh-71

7. Pu-h-71

8. 8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9h-purin-6-amine

9. Chembl200102

10. Cas#873436-91-0

11. 06ivk87m04

12. 6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-n-(1-methylethyl)-9h-purine-9-propanamine

13. Cas# 873436-91-0

14. 8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9-(3-(isopropylamino)propyl)-9h-purin-6-amine

15. 8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-9-[3-(isopropylamino)propyl]-9h-purin-6-amine

16. 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

17. H71

18. Unii-06ivk87m04

19. 2fwz

20. Nsc 750424

21. Zelavespib [inn]

22. Puh71

23. Schembl1857579

24. Pu-h71, D6

25. Dtxsid20236288

26. Ex-a315

27. Hms3653n04

28. Bcp03616

29. Nsc 750424-d6

30. Bdbm50180302

31. Nsc752199

32. S8039

33. Zinc13679213

34. Akos024457431

35. Ccg-269784

36. Cs-0546

37. Db12638

38. Nsc-752199

39. Sb17115

40. Ncgc00371072-06

41. Ac-33112

42. Bs-17694

43. Da-41005

44. Hy-11038

45. Bcp0726000178

46. Ft-0700388

47. Sw220214-1

48. J-690375

49. Brd-k36529613-001-01-8

50. Q27236209

51. 8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)adenine

52. 1-{2-[2-(2-fluoroethyl)-2h-tetrazol-5-yl]ethyl}-3-{5-[3-fluoro-4-(methylsulfonyl)phenyl]-4-methyl-1,3-thiazol-2-yl}urea

53. 8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropyl-aminopropyl-d6)adenine (pu-h71-d6)

54. 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(1-methylethyl)amino]propyl}-9h-purin-6-amine

2.4 Create Date

2006-10-13

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₁IN₆O₂S
Molecular Weight	512.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	512.04914 g/mol
Monoisotopic Mass	512.04914 g/mol
Topological Polar Surface Area	125 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	521
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1