3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile
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Identification
- Generic Name
- 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile
- DrugBank Accession Number
- DB08444
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 420.262
Monoisotopic: 419.038172742 - Chemical Formula
- C20H14BrN5O
- 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
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- 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 / Pyrazolopyridines / Phenoxy compounds / Phenol ethers / Benzonitriles / Toluenes / Bromobenzenes / Pyridines and derivatives / Pyridazines and derivatives / Aryl bromides show 7 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Benzonitrile / Bromobenzene / Bromodiphenyl ether / Carbonitrile / Diaryl ether show 20 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
- YYGZQXRLQMFHDH-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)
- IUPAC Name
- 3-[2-bromo-4-({1H-pyrazolo[3,4-c]pyridazin-3-yl}methyl)phenoxy]-5-methylbenzonitrile
- SMILES
- CC1=CC(=CC(OC2=C(Br)C=C(CC3=NNC4=NN=CC=C34)C=C2)=C1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25058138
- PubChem Substance
- 99444915
- ChemSpider
- 24690847
- BindingDB
- 27618
- ChEMBL
- CHEMBL459170
- ZINC
- ZINC000040864726
- PDBe Ligand
- PZ2
- PDB Entries
- 3e01
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 0.00666 mg/mL ALOGPS logP 4.39 ALOGPS logP 4.07 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 10.27 Chemaxon pKa (Strongest Basic) 1.86 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 107.67 m3·mol-1 Chemaxon Polarizability 38.07 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 + 0.9737 Caco-2 permeable - 0.5557 P-glycoprotein substrate Non-substrate 0.5284 P-glycoprotein inhibitor I Non-inhibitor 0.6575 P-glycoprotein inhibitor II Non-inhibitor 0.7171 Renal organic cation transporter Non-inhibitor 0.5547 CYP450 2C9 substrate Non-substrate 0.7944 CYP450 2D6 substrate Non-substrate 0.794 CYP450 3A4 substrate Substrate 0.5432 CYP450 1A2 substrate Inhibitor 0.8536 CYP450 2C9 inhibitor Inhibitor 0.6088 CYP450 2D6 inhibitor Non-inhibitor 0.7327 CYP450 2C19 inhibitor Inhibitor 0.6741 CYP450 3A4 inhibitor Inhibitor 0.9547 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9212 Ames test Non AMES toxic 0.5052 Carcinogenicity Non-carcinogens 0.9241 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6254 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5698 hERG inhibition (predictor II) Non-inhibitor 0.7964
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0100900000-c2483a1671c6d7ff8352 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-7fddd399f55cd6cda884 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fdo-0208900000-898db66e15b92909a114 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-1405900000-2b9a5b5068f12701d294 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0126900000-12972ced6ea692ae6cf3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-9400000000-6f90a6d619860d637a9c 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]- 182.67754 predictedDeepCCS 1.0 (2019) [M+H]+ 185.03554 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.80269 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Gag-Pol polyprotein Mediates, with Gag polyprotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
- Specific Function
- aspartic-type endopeptidase activity
- 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