3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
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Identification
- Generic Name
- 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
- DrugBank Accession Number
- DB08446
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 458.671
Monoisotopic: 456.974128526 - Chemical Formula
- C19H10BrClFN5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Bromodiphenyl ethers
- Alternative Parents
- Diarylethers / Phenoxy compounds / Phenol ethers / Benzonitriles / Fluorobenzenes / Chlorobenzenes / Bromobenzenes / Pyridazines and derivatives / Aryl bromides / Aryl chlorides show 10 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl bromide / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzonitrile / Bromobenzene / Bromodiphenyl ether 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
- OHQMEDBYNUAVNE-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
- IUPAC Name
- 3-[6-bromo-2-fluoro-3-({1H-pyrazolo[3,4-c]pyridazin-3-yl}methyl)phenoxy]-5-chlorobenzonitrile
- SMILES
- FC1=C(CC2=NNC3=NN=CC=C23)C=CC(Br)=C1OC1=CC(=CC(Cl)=C1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25058137
- PubChem Substance
- 99444917
- ChemSpider
- 24689553
- BindingDB
- 27614
- ChEMBL
- CHEMBL456649
- ZINC
- ZINC000033360191
- PDBe Ligand
- PZL
- PDB Entries
- 3dya
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 0.0039 mg/mL ALOGPS logP 4.37 ALOGPS logP 4.3 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 10.21 Chemaxon pKa (Strongest Basic) 1.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 87.48 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 107.65 m3·mol-1 Chemaxon Polarizability 38.93 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 + 1.0 Blood Brain Barrier + 0.9841 Caco-2 permeable - 0.5521 P-glycoprotein substrate Non-substrate 0.6313 P-glycoprotein inhibitor I Non-inhibitor 0.6793 P-glycoprotein inhibitor II Non-inhibitor 0.7126 Renal organic cation transporter Non-inhibitor 0.5395 CYP450 2C9 substrate Non-substrate 0.8185 CYP450 2D6 substrate Non-substrate 0.8028 CYP450 3A4 substrate Substrate 0.5382 CYP450 1A2 substrate Inhibitor 0.8007 CYP450 2C9 inhibitor Inhibitor 0.5702 CYP450 2D6 inhibitor Non-inhibitor 0.746 CYP450 2C19 inhibitor Inhibitor 0.6821 CYP450 3A4 inhibitor Inhibitor 0.9385 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8822 Ames test Non AMES toxic 0.5457 Carcinogenicity Non-carcinogens 0.9085 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6748 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5169 hERG inhibition (predictor II) Non-inhibitor 0.7916
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-9793c8c93b54c0116572 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-b54dcb5364e0a3d80c56 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-9caaf7576726ba2b4665 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100300000-84cc0e4664fc6a5241a9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01r6-1004900000-64476a09bfd3352b2788 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-369b26944e12292791ef 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]- 180.62965 predictedDeepCCS 1.0 (2019) [M+H]+ 182.98766 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.54024 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04585
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162041.05 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 21:31 / Updated at June 12, 2020 16:52