Details of the Drug

General Information of Drug (ID: DMIYHAW)

Drug Name
PU-H71
Synonyms
PU-H71; 873436-91-0; PU H71; PU-H 71; UNII-06IVK87M04; CHEMBL200102; 06IVK87M04; 6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-n-(1-methylethyl)-9h-purine-9-propanamine; NSC 750424; 8-[(6-Iodo-1,3-Benzodioxol-5-Yl)thio]-9-[3-(Isopropylamino)propyl]-9h-Purin-6-Amine; 8-(6-Iodobenzo[d][1,3]dioxol-5-ylthio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine; 8-((6-Iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine; H71; PUH-71; 2fwz; PU-H-71
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Phase 1 [1]
Myelofibrosis 2A20.2 Phase 1 [1]
Solid tumour/cancer 2A00-2F9Z Phase 1 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 512.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H21IN6O2S
IUPAC Name
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
Canonical SMILES
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N
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)
InChIKey
SUPVGFZUWFMATN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9549213
ChEBI ID
CHEMBL200102
CAS Number
873436-91-0
UNII
06IVK87M04
DrugBank ID
DB12638
TTD ID
D01FYA
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Heat shock protein 90 beta (HSP90B) TTH5YN2 HS90B_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [3]
RAF proto-oncogene serine/threonine-protein kinase (RAF1) OT51LSFO RAF1_HUMAN Protein Interaction/Cellular Processes [4]
Receptor-type tyrosine-protein kinase FLT3 (FLT3) OTMSRYMK FLT3_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 NCBI GEO: archive for functional genomics data sets--update. Nucleic Acids Res. 2013 Jan;41(Database issue):D991-5.
3 HSP90 Inhibitor PU-H71 in Combination with BH3-Mimetics in the Treatment of Acute Myeloid Leukemia. Curr Issues Mol Biol. 2023 Aug 23;45(9):7011-7026. doi: 10.3390/cimb45090443.
4 Discovery and validation of small-molecule heat-shock protein 90 inhibitors through multimodality molecular imaging in living subjects. Proc Natl Acad Sci U S A. 2012 Sep 11;109(37):E2476-85. doi: 10.1073/pnas.1205459109. Epub 2012 Aug 15.