Niraxostat
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Niraxostat
- DrugBank Accession Number
- DB03841
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 299.3245
Monoisotopic: 299.126991425 - Chemical Formula
- C16H17N3O3
- Synonyms
- Niraxostat
- Piraxostat
- External IDs
- Y 700
- Y-700
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AXanthine dehydrogenase/oxidase 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Pyrazole carboxylic acids and derivatives / Phenoxy compounds / Phenol ethers / Benzonitriles / Alkyl aryl ethers / Vinylogous amides / Heteroaromatic compounds / Nitriles / Monocarboxylic acids and derivatives / Carboxylic acids show 4 more
- Substituents
- Alkyl aryl ether / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzonitrile / Carbonitrile / Carboxylic acid / Carboxylic acid derivative / Ether / Heteroaromatic compound show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 246FR6022S
- CAS number
- 206884-98-2
- InChI Key
- AETHRPHBGJAIBT-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
- IUPAC Name
- 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1H-pyrazole-4-carboxylic acid
- SMILES
- CC(C)(C)COC1=C(C=C(C=C1)N1C=C(C=N1)C(O)=O)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449035
- PubChem Substance
- 46506546
- ChemSpider
- 395667
- BindingDB
- 50098068
- ChEMBL
- CHEMBL169526
- ZINC
- ZINC000000007343
- PDBe Ligand
- YSH
- PDB Entries
- 1vdv
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0931 mg/mL ALOGPS logP 2.83 ALOGPS logP 3.04 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 3.42 Chemaxon pKa (Strongest Basic) 0.41 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 88.14 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 82 m3·mol-1 Chemaxon Polarizability 31.88 Å3 Chemaxon Number of Rings 2 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
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8985 Caco-2 permeable + 0.5234 P-glycoprotein substrate Non-substrate 0.8279 P-glycoprotein inhibitor I Non-inhibitor 0.6386 P-glycoprotein inhibitor II Inhibitor 0.7157 Renal organic cation transporter Non-inhibitor 0.8877 CYP450 2C9 substrate Non-substrate 0.7191 CYP450 2D6 substrate Non-substrate 0.8255 CYP450 3A4 substrate Substrate 0.5859 CYP450 1A2 substrate Non-inhibitor 0.5077 CYP450 2C9 inhibitor Non-inhibitor 0.5839 CYP450 2D6 inhibitor Non-inhibitor 0.8036 CYP450 2C19 inhibitor Inhibitor 0.6661 CYP450 3A4 inhibitor Non-inhibitor 0.8115 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6068 Ames test Non AMES toxic 0.6914 Carcinogenicity Non-carcinogens 0.7811 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5189 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9888 hERG inhibition (predictor II) Non-inhibitor 0.9249
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9160000000-531f59236f9ad6b5a7b6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2290000000-c7f1e7464ad73a6a41e8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-7990a8fee33f610ae54a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-ea70e2fef86390e5bed3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uds-1090000000-29a0f816c5029ada0e21 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-6790000000-e3e89c517914d64d412b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uy0-2690000000-2e17ff7bca2cf1d3bb35 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]- 188.6024635 predictedDarkChem Lite v0.1.0 [M-H]- 169.2548 predictedDeepCCS 1.0 (2019) [M+H]+ 190.1265635 predictedDarkChem Lite v0.1.0 [M+H]+ 171.61281 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.6094635 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.51192 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsXanthine dehydrogenase/oxidase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro)
- Specific Function
- 2 iron, 2 sulfur cluster binding
- Gene Name
- XDH
- Uniprot ID
- P47989
- Uniprot Name
- Xanthine dehydrogenase/oxidase
- Molecular Weight
- 146422.99 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22