4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
- DrugBank Accession Number
- DB08299
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 371.3456
Monoisotopic: 371.090605919 - Chemical Formula
- C21H13N3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3',5'-cyclic-AMP phosphodiesterase 4A Not Available Humans U3',5'-cyclic-AMP phosphodiesterase 4B Not Available Humans U3',5'-cyclic-AMP phosphodiesterase 4D Not Available Humans - 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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- Naphthyridines / Benzoic acids / Nitrobenzenes / Benzoyl derivatives / Nitroaromatic compounds / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Azacyclic compounds / Carboxylic acids / Propargyl-type 1,3-dipolar organic compounds show 7 more
- Substituents
- 2-phenylpyridine / Allyl-type 1,3-dipolar organic compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / C-nitro compound / Carboxylic acid show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ISK95MWA33
- CAS number
- Not Available
- InChI Key
- QTNUWEKKZHSUQO-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)
- IUPAC Name
- 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
- SMILES
- OC(=O)C1=CC=C(C=C1)C1=NC(C2=CC=CC(=C2)[N+]([O-])=O)=C2N=CC=CC2=C1
References
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.00248 mg/mL ALOGPS logP 3.95 ALOGPS logP 4.58 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 3.94 Chemaxon pKa (Strongest Basic) 1.68 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 106.22 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 100.93 m3·mol-1 Chemaxon Polarizability 38.09 Å3 Chemaxon Number of Rings 4 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 + 0.8777 Blood Brain Barrier + 0.6021 Caco-2 permeable + 0.5244 P-glycoprotein substrate Non-substrate 0.6876 P-glycoprotein inhibitor I Non-inhibitor 0.8973 P-glycoprotein inhibitor II Non-inhibitor 0.8675 Renal organic cation transporter Non-inhibitor 0.9311 CYP450 2C9 substrate Non-substrate 0.832 CYP450 2D6 substrate Non-substrate 0.8376 CYP450 3A4 substrate Non-substrate 0.5741 CYP450 1A2 substrate Inhibitor 0.6626 CYP450 2C9 inhibitor Non-inhibitor 0.7904 CYP450 2D6 inhibitor Non-inhibitor 0.9441 CYP450 2C19 inhibitor Non-inhibitor 0.8631 CYP450 3A4 inhibitor Non-inhibitor 0.9237 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9028 Ames test AMES toxic 0.9279 Carcinogenicity Non-carcinogens 0.6171 Biodegradation Not ready biodegradable 0.9957 Rat acute toxicity 2.5982 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9568 hERG inhibition (predictor II) Non-inhibitor 0.9195
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00fs-2279000000-8561c407b9f180e258e9 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]- 210.5318713 predictedDarkChem Lite v0.1.0 [M-H]- 177.1428 predictedDeepCCS 1.0 (2019) [M+H]+ 210.4527713 predictedDarkChem Lite v0.1.0 [M+H]+ 180.40285 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.4079713 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.06502 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. Details3',5'-cyclic-AMP phosphodiesterase 4A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolyzes the second messenger 3',5'-cyclic AMP (cAMP), which is a key regulator of many important physiological processes
- Specific Function
- 3',5'-cyclic-AMP phosphodiesterase activity
- Gene Name
- PDE4A
- Uniprot ID
- P27815
- Uniprot Name
- 3',5'-cyclic-AMP phosphodiesterase 4A
- Molecular Weight
- 98142.155 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]
2. Details3',5'-cyclic-AMP phosphodiesterase 4B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes (PubMed:15260978). May be involved in mediating central nervous system effects of therapeutic agents ranging from antidepressants to antiasthmatic and anti-inflammatory agents
- Specific Function
- 3',5'-cyclic-AMP phosphodiesterase activity
- Gene Name
- PDE4B
- Uniprot ID
- Q07343
- Uniprot Name
- 3',5'-cyclic-AMP phosphodiesterase 4B
- Molecular Weight
- 83342.695 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]
3. Details3',5'-cyclic-AMP phosphodiesterase 4D
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes
- Specific Function
- 3',5'-cyclic-AMP phosphodiesterase activity
- Gene Name
- PDE4D
- Uniprot ID
- Q08499
- Uniprot Name
- 3',5'-cyclic-AMP phosphodiesterase 4D
- Molecular Weight
- 91114.1 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]
Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52