NAV

Zelavespib

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

Identification

Generic Name
Zelavespib
DrugBank Accession Number
DB12638
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 512.368
Monoisotopic: 512.049138056
Chemical Formula
C18H21IN6O2S
Synonyms
  • 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
  • 9H-purine-9-propanamine, 6-amino-8-((6-iodo-1,3-benzodioxol-5-yl)thio)-N-(1-methylethyl)-
External IDs
  • PU-H-71
  • PUH-71
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Zelavespib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when PU-H71 is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when PU-H71 is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when PU-H71 is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when PU-H71 is combined with Bupivacaine.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Zelavespib dihydrochlorideZEO4G69K8S2249878-50-8Not applicable

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
6-aminopurine / Acetal / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle / Azole / Benzenoid
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
06IVK87M04
CAS number
873436-91-0
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

References

General References
Not Available
PubChem Compound
9549213
PubChem Substance
347828847
ChemSpider
7828134
BindingDB
50180302
ChEMBL
CHEMBL200102
ZINC
ZINC000013679213
PDBe Ligand
H71
PDB Entries
2fwz / 4z1f

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2WithdrawnTreatmentAccelerated Phase MPN / Blast Phase MPN1
1CompletedTreatmentLymphoma / Metastatic Solid Neoplasm / Myeloproliferative Neoplasms (MPNs)1
1CompletedTreatmentMetastatic Breast Cancer1
1TerminatedTreatmentLymphoma / Solid Tumors1
1TerminatedTreatmentMyelofibrosis / Post Polycythemia Vera Myelofibrosis / Post-essential Thrombocythemia Myelofibrosis (Post-ET MF) / Primary Myelofibrosis (PMF)1

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)18.36Chemaxon
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
Polarizability46.95 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/MSsplash10-03di-0000390000-f1777ff47cef0fa43be4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0010090000-ae8b4e4b702ce3672ec9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000590000-f4b9ffa36f430f4a1f25
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1000920000-2c07ce8fa0467ab1d94e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0nt9-1410910000-2b89d138509cef2eacac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0394710000-7edd462d33297ad9978c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.22972
predicted
DeepCCS 1.0 (2019)
[M+H]+207.21606
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.03114
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:23 / Updated at December 13, 2022 10:46