H71

8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE


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Chemical Component Summary

Name8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
Identifiers8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
FormulaC18 H21 I N6 O2 S
Molecular Weight512.368
TypeNON-POLYMER
Isomeric SMILESCC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3I)OCO4
InChIInChI=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)
InChIKeySUPVGFZUWFMATN-UHFFFAOYSA-N

Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count52
Aromatic Bond Count16

Drug Info: DrugBank

DrugBank IDDB12638 
NameZelavespib
Groups investigational
DescriptionZelavespib (PU-H71) has been used in trials studying the treatment of LYMPHOMA, Solid Tumors, Metastatic Solid Tumor, and Myeloproliferative Neoplasms (MPN).
Synonyms
  • Zelavespib
  • 8-((6-Iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine
  • 8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)adenine
  • Zelavespib dihydrochloride
  • 9H-purine-9-propanamine, 6-amino-8-((6-iodo-1,3-benzodioxol-5-yl)thio)-N-(1-methylethyl)-
Categories
  • Antineoplastic Agents
  • Dioxoles
  • Heterocyclic Compounds, Fused-Ring
CAS number873436-91-0

Related Resource References

Resource NameReference
Pharos CHEMBL200102
PubChem 9549213
ChEMBL CHEMBL200102