PU-H71

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
PU-H71
Accession Number
DB12638
Type
Small Molecule
Groups
Investigational
Description

PU-H71 has been used in trials studying the treatment of LYMPHOMA, Solid Tumors, Metastatic Solid Tumor, and Myeloproliferative Neoplasms (MPN).

Structure
Thumb
Synonyms
Not Available
External IDs
PU-H-71 / PUH-71
Categories
UNII
06IVK87M04
CAS number
873436-91-0
Weight
Average: 512.368
Monoisotopic: 512.049138056
Chemical Formula
C18H21IN6O2S
InChI Key
SUPVGFZUWFMATN-UHFFFAOYSA-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)
IUPAC Name
8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine
SMILES
CC(C)NCCCN1C(SC2=C(I)C=C3OCOC3=C2)=NC2=C(N)N=CN=C12

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9549213
PubChem Substance
347828847
ChemSpider
7828134
BindingDB
50180302
ChEMBL
CHEMBL200102
HET
H71
PDB Entries
2fwz / 4z1f

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentMalignant Lymphomas / Metastatic Solid Tumors / Myeloproliferative Neoplasms (MPN)1
1RecruitingTreatmentAgnogenic Myeloid Metaplasia / Post Essential Thrombocythemia Myelofibrosis / Post Polycythemia Vera Myelofibrosis / Primary Myelofibrosis1
1RecruitingTreatmentMetastatic Breast Cancer (MBC)1
1TerminatedTreatmentMalignant Lymphomas / Tumors, Solid1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0691 mg/mLALOGPS
logP2.61ALOGPS
logP3.59ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)18.4ChemAxon
pKa (Strongest Basic)10.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.11 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity119.54 m3·mol-1ChemAxon
Polarizability46.94 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Thioethers
Sub Class
Aryl thioethers
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
show 7 more
Substituents
Diarylthioether / 6-aminopurine / Benzodioxole / Imidazopyrimidine / Purine / Thiophenol ether / Aminopyrimidine / Aryl halide / Aryl iodide / N-substituted imidazole
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:23 / Updated on November 02, 2018 07:27