N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
Identification
- Generic Name
- N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
- DrugBank Accession Number
- DB08130
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine (DB08130)
- Weight
- Average: 475.207
Monoisotopic: 475.011688098 - Chemical Formula
- C16H13F3IN5O
- 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 UDual specificity mitogen-activated protein kinase kinase 1 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 aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Aniline and substituted anilines
- Direct Parent
- Aniline and substituted anilines
- Alternative Parents
- Secondary alkylarylamines / Iodobenzenes / Fluorobenzenes / Aryl iodides / Aryl fluorides / Heteroaromatic compounds / 1,3,4-oxadiazoles / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- 1,3,4-oxadiazole / Amine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Aryl iodide / Azacycle / Azole / Fluorobenzene show 19 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
- FPDWDLAITHFTTP-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
- IUPAC Name
- N1-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
- SMILES
- NCCNC1=NN=C(O1)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25023709
- PubChem Substance
- 99444601
- ChemSpider
- 24702195
- ChEMBL
- CHEMBL485945
- ZINC
- ZINC000034285190
- PDBe Ligand
- LUG
- PDB Entries
- 3eqb
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 0.0636 mg/mL ALOGPS logP 3.81 ALOGPS logP 2.7 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 9.21 Chemaxon pKa (Strongest Basic) 11.78 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 89 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 112.2 m3·mol-1 Chemaxon Polarizability 37.75 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9952 Blood Brain Barrier + 0.9584 Caco-2 permeable - 0.6065 P-glycoprotein substrate Non-substrate 0.5845 P-glycoprotein inhibitor I Non-inhibitor 0.5993 P-glycoprotein inhibitor II Non-inhibitor 0.9135 Renal organic cation transporter Non-inhibitor 0.7354 CYP450 2C9 substrate Non-substrate 0.8712 CYP450 2D6 substrate Non-substrate 0.7925 CYP450 3A4 substrate Non-substrate 0.5624 CYP450 1A2 substrate Inhibitor 0.7785 CYP450 2C9 inhibitor Non-inhibitor 0.6183 CYP450 2D6 inhibitor Non-inhibitor 0.7212 CYP450 2C19 inhibitor Non-inhibitor 0.527 CYP450 3A4 inhibitor Non-inhibitor 0.7121 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7395 Ames test Non AMES toxic 0.573 Carcinogenicity Non-carcinogens 0.671 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5985 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6635 hERG inhibition (predictor II) Inhibitor 0.6706
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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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor signaling protein tyrosine phosphatase activity
- Specific Function
- Dual specificity protein kinase which acts as an essential component of the MAP kinase signal transduction pathway. Binding of extracellular ligands such as growth factors, cytokines and hormones t...
- Gene Name
- MAP2K1
- Uniprot ID
- Q02750
- Uniprot Name
- Dual specificity mitogen-activated protein kinase kinase 1
- Molecular Weight
- 43438.65 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 21:28 / Updated at June 12, 2020 16:52