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PU-H71 - 10mM in DMSO, high purity , CAS No.873436-91-0
Basic Description
Synonyms
PU-H71 | 873436-91-0 | Zelavespib | PU-H 71 | PU H71 | PUH-71 | PU-H-71 | 8-((6-Iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine | 6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-n-(1-methylethyl)-9h-purine-9-propanamine | 9H-Purine-9-propanam
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
Potent inhibitor of heat shock protein 90 (Hsp90) (IC50= 51 nM in MDA-MB-468 cells). Also inhibits cell growth in a range of breast cancer cell lines (IC50values are 17, 31, 65, 87 and 140 nM for SKBr3, MCF-7, MDA-MB-468, HCC-1806 and MDA-MB-231 cells res
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
PU-H71 is a potent and selective inhibitor of HSP90 with IC50 of 51 nM. Phase 1
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioethers
Subclass
Aryl thioethers
Intermediate Tree Nodes
Not available
Direct Parent
Diarylthioethers
Alternative Parents
6-aminopurines Benzodioxoles Thiophenol ethers Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Aryl iodides Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Acetals Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organoiodides Organopnictogen compounds Primary amines
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Diarylthioether - 6-aminopurine - Benzodioxole - Imidazopyrimidine - Purine - Thiophenol ether - Aminopyrimidine - Aryl halide - Aryl iodide - N-substituted imidazole - Pyrimidine - Benzenoid - Imidolactam - Azole - Imidazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Sulfenyl compound - Oxacycle - Acetal - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
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
Smiles
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N
Isomeric SMILES
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N
Alternate CAS
2095432-24-7；1202865-65-3
Molecular Weight
512.37
Reaxy-Rn
10389874
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10389874&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
512.400 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
7
Exact Mass
512.049 Da
Monoisotopic Mass
512.049 Da
Topological Polar Surface Area
125.000 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
520.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Citations of This Product
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1 Citations