Triapine
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Triapine
- DrugBank Accession Number
- DB11940
- Background
Triapine has been used in trials studying the treatment of Leukemia, Lung Cancer, Kidney Cancer, Prostate Cancer, and Pancreatic Cancer, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 195.24
Monoisotopic: 195.057866484 - Chemical Formula
- C7H9N5S
- Synonyms
- 3-Aminopyridine-2-carboxaldehyde thiosemicarbazone
- External IDs
- 3-AP
- NSC-663249
- OCX-0191
- OCX-191
- PAN-811
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Aminopyridines and derivatives
- Direct Parent
- Aminopyridines and derivatives
- Alternative Parents
- Thiosemicarbazones / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organosulfur compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organosulfur compound / Primary amine
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- U4XIL4091C
- CAS number
- 143621-35-6
- InChI Key
- XMYKNCNAZKMVQN-NYYWCZLTSA-N
- InChI
- InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4+
- IUPAC Name
- [(E)-[(3-aminopyridin-2-yl)methylidene]amino]thiourea
- SMILES
- NC(=S)N\N=C\C1=C(N)C=CC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9571836
- PubChem Substance
- 347828267
- ChemSpider
- 7846300
- BindingDB
- 50198892
- ChEMBL
- CHEMBL231616
- ZINC
- ZINC000006092213
- PharmGKB
- PA165858618
- Wikipedia
- 3-Aminopyridine-2-carboxaldehyde_thiosemicarbazone
Clinical Trials
- Clinical Trials
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
Property Value Source Water Solubility 0.323 mg/mL ALOGPS logP 0.74 ALOGPS logP 0.29 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 11.67 Chemaxon pKa (Strongest Basic) 4.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 89.32 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 56.39 m3·mol-1 Chemaxon Polarizability 19.8 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0bt9-4900000000-7fec4ee546cf772d10e5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-ee0bf2639432bab6bbb3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-f09065b4bdcda8d2f3f1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-2900000000-f4aa0f80ba9e3974971a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-fca74a15c7526b15d94b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-4900000000-3835880e1eb8fadce59c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9200000000-69e698c39e21dff6267b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.08684 predictedDeepCCS 1.0 (2019) [M+H]+ 137.53427 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.76978 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:02 / Updated at December 01, 2022 11:27