DTP-348
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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
- DTP-348
- DrugBank Accession Number
- DB12741
- Background
Dtp348 has been used in trials studying the treatment of Solid Tumors and Head and Neck Neoplasms.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 249.248
Monoisotopic: 249.053174555 - Chemical Formula
- C6H11N5O4S
- Synonyms
- Not Available
- External IDs
- DTP348
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ACarbonic anhydrase 9 inhibitorHumans - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Nitroimidazoles
- Alternative Parents
- Nitroaromatic compounds / 1,2,5-trisubstituted imidazoles / Sulfuric acid diamides / N-substituted imidazoles / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds / Organonitrogen compounds / Organic zwitterions show 3 more
- Substituents
- 1,2,5-trisubstituted-imidazole / Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Azacycle / C-nitro compound / Heteroaromatic compound / Hydrocarbon derivative / N-substituted imidazole / Nitroaromatic compound / Nitroimidazole show 13 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2HB46A9CNM
- CAS number
- 1383370-92-0
- InChI Key
- AVSMSXHPIYIKIJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)
- IUPAC Name
- N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]aminosulfonamide
- SMILES
- CC1=NC=C(N1CCNS(N)(=O)=O)N(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 57413968
- PubChem Substance
- 347828931
- ChemSpider
- 31147316
- ChEMBL
- CHEMBL3087323
- PDBe Ligand
- 2VQ
- PDB Entries
- 4mo8
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Withdrawn Treatment Head and Neck Neoplasms / Solid Tumors 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
Property Value Source Water Solubility 3.83 mg/mL ALOGPS logP -0.63 ALOGPS logP -1.7 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 11.4 Chemaxon pKa (Strongest Basic) 2.83 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 135.83 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 54.7 m3·mol-1 Chemaxon Polarizability 21.97 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 splash10-0560-9620000000-f45ec34747eac682b371 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]- 144.08614 predictedDeepCCS 1.0 (2019) [M+H]+ 146.44414 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.98026 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCarbonic anhydrase 9
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Zinc ion binding
- Specific Function
- Reversible hydration of carbon dioxide. Participates in pH regulation. May be involved in the control of cell proliferation and transformation. Appears to be a novel specific biomarker for a cervic...
- Gene Name
- CA9
- Uniprot ID
- Q16790
- Uniprot Name
- Carbonic anhydrase 9
- Molecular Weight
- 49697.36 Da
References
- Aspatwar A, Becker HM, Parvathaneni NK, Hammaren M, Svorjova A, Barker H, Supuran CT, Dubois L, Lambin P, Parikka M, Parkkila S, Winum JY: Nitroimidazole-based inhibitors DTP338 and DTP348 are safe for zebrafish embryos and efficiently inhibit the activity of human CA IX in Xenopus oocytes. J Enzyme Inhib Med Chem. 2018 Dec;33(1):1064-1073. doi: 10.1080/14756366.2018.1482285. [Article]
Drug created at October 20, 2016 23:58 / Updated at May 05, 2022 22:37