Identification
- Generic Name
- N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE
- DrugBank Accession Number
- DB07389
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE (DB07389)
- Weight
- Average: 280.3244
Monoisotopic: 280.132411154 - Chemical Formula
- C16H16N4O
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, inducible 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.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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzamides
- Alternative Parents
- Benzoyl derivatives / Benzonitriles / Methylpyridines / Aminopyridines and derivatives / Imidolactams / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Nitriles / Azacyclic compounds show 5 more
- Substituents
- Amine / Amino acid or derivatives / Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzonitrile / Benzoyl / Carbonitrile / Carboxamide group show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QINCZVSBLITNRD-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)
- IUPAC Name
- N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide
- SMILES
- CC1=CC(N)=NC(CCNC(=O)C2=CC=C(C=C2)C#N)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10221335
- PubChem Substance
- 99443860
- ChemSpider
- 8396827
- BindingDB
- 36399
- ChEMBL
- CHEMBL1221659
- ZINC
- ZINC000000008707
- PDBe Ligand
- AT6
- PDB Entries
- 3e68
Clinical Trials
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 0.0369 mg/mL ALOGPS logP 1.64 ALOGPS logP 2.01 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 14.54 Chemaxon pKa (Strongest Basic) 7.07 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.8 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 82.44 m3·mol-1 Chemaxon Polarizability 30.83 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 + 0.9647 Blood Brain Barrier + 0.9732 Caco-2 permeable + 0.5292 P-glycoprotein substrate Non-substrate 0.5406 P-glycoprotein inhibitor I Non-inhibitor 0.9048 P-glycoprotein inhibitor II Non-inhibitor 0.6841 Renal organic cation transporter Non-inhibitor 0.6114 CYP450 2C9 substrate Non-substrate 0.7654 CYP450 2D6 substrate Non-substrate 0.757 CYP450 3A4 substrate Non-substrate 0.5764 CYP450 1A2 substrate Inhibitor 0.7548 CYP450 2C9 inhibitor Non-inhibitor 0.8314 CYP450 2D6 inhibitor Non-inhibitor 0.9809 CYP450 2C19 inhibitor Non-inhibitor 0.8847 CYP450 3A4 inhibitor Non-inhibitor 0.5142 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6068 Ames test Non AMES toxic 0.7385 Carcinogenicity Non-carcinogens 0.8835 Biodegradation Not ready biodegradable 0.9659 Rat acute toxicity 2.5195 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9725 hERG inhibition (predictor II) Non-inhibitor 0.5071
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity ...
- Gene Name
- NOS2
- Uniprot ID
- P35228
- Uniprot Name
- Nitric oxide synthase, inducible
- Molecular Weight
- 131116.3 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 21:21 / Updated at June 12, 2020 16:52