N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE
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Identification
- Generic Name
- N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE
- DrugBank Accession Number
- DB07318
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 320.2941
Monoisotopic: 320.108482122 - Chemical Formula
- C15H14F2N4O2
- 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
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- 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 quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Quinazolinamines
- Alternative Parents
- Furan-3-carboxylic acid and derivatives / Secondary alkylarylamines / Aryl fluorides / Benzenoids / Imidolactams / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds show 8 more
- Substituents
- Amidine / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carboxamide group / Carboximidamide show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BOAUWUUBSXECNL-LLVKDONJSA-N
- InChI
- InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1
- IUPAC Name
- N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide
- SMILES
- [H][C@@]1(CCNC(=O)C2=COC=C2)NC2=C(F)C=CC(F)=C2C(N)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24941258
- PubChem Substance
- 99443789
- ChemSpider
- 25057767
- ZINC
- ZINC000039187979
- PDBe Ligand
- A55
- PDB Entries
- 3e6o
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 0.164 mg/mL ALOGPS logP 1.94 ALOGPS logP 1.32 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 10.15 Chemaxon pKa (Strongest Basic) 6.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.65 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 80.64 m3·mol-1 Chemaxon Polarizability 29.98 Å3 Chemaxon Number of Rings 3 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 + 0.974 Blood Brain Barrier + 0.9865 Caco-2 permeable - 0.6571 P-glycoprotein substrate Substrate 0.5299 P-glycoprotein inhibitor I Non-inhibitor 0.5959 P-glycoprotein inhibitor II Inhibitor 0.5256 Renal organic cation transporter Non-inhibitor 0.5301 CYP450 2C9 substrate Non-substrate 0.8504 CYP450 2D6 substrate Non-substrate 0.775 CYP450 3A4 substrate Non-substrate 0.5302 CYP450 1A2 substrate Inhibitor 0.69 CYP450 2C9 inhibitor Non-inhibitor 0.6362 CYP450 2D6 inhibitor Non-inhibitor 0.6459 CYP450 2C19 inhibitor Non-inhibitor 0.6202 CYP450 3A4 inhibitor Non-inhibitor 0.5439 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5829 Ames test Non AMES toxic 0.5573 Carcinogenicity Non-carcinogens 0.8546 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7138 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9825 hERG inhibition (predictor II) Inhibitor 0.6175
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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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1. DetailsNitric oxide synthase, inducible
- 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 21:20 / Updated at June 12, 2020 16:52