Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
- DrugBank Accession Number
- DB07935
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile (DB07935)
- Weight
- Average: 292.2673
Monoisotopic: 292.076039135 - Chemical Formula
- C16H9FN4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UReverse transcriptase/RNaseH Not Available Human immunodeficiency virus 1 - 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 diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Diarylethers
- Alternative Parents
- Indazoles / Phenoxy compounds / Phenol ethers / Benzonitriles / Aryl fluorides / Pyrazoles / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Organopnictogen compounds show 2 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Benzonitrile / Benzopyrazole / Carbonitrile / Diaryl ether show 14 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
- JYAHFMKZJRVTDT-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
- IUPAC Name
- 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
- SMILES
- CC1=NNC2=C1C(OC1=CC(=CC(=C1)C#N)C#N)=C(F)C=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25218427
- PubChem Substance
- 99444406
- ChemSpider
- 23334493
- BindingDB
- 27576
- ChEMBL
- CHEMBL473119
- ZINC
- ZINC000040915356
- PDBe Ligand
- I15
- PDB Entries
- 2jle
Clinical Trials
- Clinical Trials
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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 0.0158 mg/mL ALOGPS logP 3.14 ALOGPS logP 2.78 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 14.33 Chemaxon pKa (Strongest Basic) 2.91 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 85.49 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 78.56 m3·mol-1 Chemaxon Polarizability 27.81 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 + 1.0 Blood Brain Barrier + 0.9893 Caco-2 permeable - 0.5246 P-glycoprotein substrate Non-substrate 0.7842 P-glycoprotein inhibitor I Non-inhibitor 0.5481 P-glycoprotein inhibitor II Non-inhibitor 0.6948 Renal organic cation transporter Non-inhibitor 0.7415 CYP450 2C9 substrate Non-substrate 0.8143 CYP450 2D6 substrate Non-substrate 0.7919 CYP450 3A4 substrate Non-substrate 0.5096 CYP450 1A2 substrate Inhibitor 0.9615 CYP450 2C9 inhibitor Inhibitor 0.5483 CYP450 2D6 inhibitor Non-inhibitor 0.63 CYP450 2C19 inhibitor Inhibitor 0.7791 CYP450 3A4 inhibitor Inhibitor 0.6448 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.924 Ames test AMES toxic 0.537 Carcinogenicity Non-carcinogens 0.8835 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5187 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.808 hERG inhibition (predictor II) Non-inhibitor 0.7546
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-0940000000-c040b9fb52349c291b2c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-9835fe91ca3770c221f9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0940000000-16a33fbc71aef0187a4e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-a72144341b20556c6908 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0490000000-e34141cedc6f9dab8fe0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1190000000-5c79728c82056a3e04a2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f76-2900000000-048f3e60e9123fa95671 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]- 161.98965 predictedDeepCCS 1.0 (2019) [M+H]+ 164.34772 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.71718 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Human immunodeficiency virus 1
- Pharmacological action
- Unknown
- General Function
- Rna-dna hybrid ribonuclease activity
- Specific Function
- Not Available
- Gene Name
- pol
- Uniprot ID
- Q72547
- Uniprot Name
- Reverse transcriptase/RNaseH
- Molecular Weight
- 65223.615 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 21:27 / Updated at June 12, 2020 16:52