NAV

Niraxostat

Identification

Generic Name
Niraxostat
DrugBank Accession Number
DB03841
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 299.3245
Monoisotopic: 299.126991425
Chemical Formula
C16H17N3O3
Synonyms
  • Niraxostat
  • Piraxostat
External IDs
  • Y 700
  • Y-700
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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
TargetActionsOrganism
UXanthine dehydrogenase/oxidaseNot AvailableHumans
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
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
PubChem Compound
449035
PubChem Substance
46506546
ChemSpider
395667
BindingDB
50098068
ChEMBL
CHEMBL169526
ZINC
ZINC000000007343
PDBe Ligand
YSH
PDB Entries
1vdv

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0931 mg/mLALOGPS
logP2.83ALOGPS
logP3.04Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.42Chemaxon
pKa (Strongest Basic)0.41Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area88.14 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity82 m3·mol-1Chemaxon
Polarizability31.88 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8985
Caco-2 permeable+0.5234
P-glycoprotein substrateNon-substrate0.8279
P-glycoprotein inhibitor INon-inhibitor0.6386
P-glycoprotein inhibitor IIInhibitor0.7157
Renal organic cation transporterNon-inhibitor0.8877
CYP450 2C9 substrateNon-substrate0.7191
CYP450 2D6 substrateNon-substrate0.8255
CYP450 3A4 substrateSubstrate0.5859
CYP450 1A2 substrateNon-inhibitor0.5077
CYP450 2C9 inhibitorNon-inhibitor0.5839
CYP450 2D6 inhibitorNon-inhibitor0.8036
CYP450 2C19 inhibitorInhibitor0.6661
CYP450 3A4 inhibitorNon-inhibitor0.8115
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6068
Ames testNon AMES toxic0.6914
CarcinogenicityNon-carcinogens0.7811
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5189 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9888
hERG inhibition (predictor II)Non-inhibitor0.9249
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-9160000000-531f59236f9ad6b5a7b6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2290000000-c7f1e7464ad73a6a41e8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-7990a8fee33f610ae54a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-ea70e2fef86390e5bed3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uds-1090000000-29a0f816c5029ada0e21
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-6790000000-e3e89c517914d64d412b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uy0-2690000000-2e17ff7bca2cf1d3bb35
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.6024635
predicted
DarkChem Lite v0.1.0
[M-H]-169.2548
predicted
DeepCCS 1.0 (2019)
[M+H]+190.1265635
predicted
DarkChem Lite v0.1.0
[M+H]+171.61281
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.6094635
predicted
DarkChem Lite v0.1.0
[M+Na]+178.51192
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Xanthine dehydrogenase/oxidase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Xanthine oxidase activity
Specific 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. Ha...
Gene Name
XDH
Uniprot ID
P47989
Uniprot Name
Xanthine dehydrogenase/oxidase
Molecular Weight
146422.99 Da
References
  1. 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]

Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51