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Identification
- Generic Name
- 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
- DrugBank Accession Number
- DB08459
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile (DB08459)
- Weight
- Average: 411.241
Monoisotopic: 410.033731062 - Chemical Formula
- C20H12Cl2N4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Diarylethers / Pyrazolopyridines / Benzonitriles / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Chlorobenzenes / Aryl chlorides / Pyridines and derivatives / Heteroaromatic compounds show 6 more
- Substituents
- Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzonitrile / Carbonitrile / Chlorobenzene / Diaryl ether show 19 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
- SVMHTBVIPYVDIL-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)
- IUPAC Name
- 3-chloro-5-[2-chloro-5-({1H-pyrazolo[3,4-b]pyridin-3-yl}methoxy)phenoxy]benzonitrile
- SMILES
- ClC1=CC(OC2=C(Cl)C=CC(OCC3=NNC4=NC=CC=C34)=C2)=CC(=C1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16045340
- PubChem Substance
- 99444930
- ChemSpider
- 13173753
- ChEMBL
- CHEMBL491019
- ZINC
- ZINC000034891664
- PDBe Ligand
- R8D
- PDB Entries
- 3drs
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 0.00527 mg/mL ALOGPS logP 5.17 ALOGPS logP 4.66 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 10.67 Chemaxon pKa (Strongest Basic) 1.08 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 83.82 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 105.99 m3·mol-1 Chemaxon Polarizability 39.69 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 + 0.9782 Caco-2 permeable - 0.5563 P-glycoprotein substrate Non-substrate 0.6698 P-glycoprotein inhibitor I Non-inhibitor 0.8027 P-glycoprotein inhibitor II Non-inhibitor 0.6406 Renal organic cation transporter Inhibitor 0.5125 CYP450 2C9 substrate Non-substrate 0.8516 CYP450 2D6 substrate Non-substrate 0.7993 CYP450 3A4 substrate Substrate 0.519 CYP450 1A2 substrate Inhibitor 0.864 CYP450 2C9 inhibitor Non-inhibitor 0.561 CYP450 2D6 inhibitor Non-inhibitor 0.7749 CYP450 2C19 inhibitor Inhibitor 0.645 CYP450 3A4 inhibitor Inhibitor 0.8266 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7893 Ames test Non AMES toxic 0.5653 Carcinogenicity Non-carcinogens 0.9122 Biodegradation Not ready biodegradable 0.9975 Rat acute toxicity 2.3916 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5374 hERG inhibition (predictor II) Non-inhibitor 0.8767
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900100000-906a8a545bdfd9135e56 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090200000-2d31c17a12220a5db2e5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0312900000-d062003462cf55470d8a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-9160000000-4710a9f8fc6eff40d77c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-046u-3859100000-8f5a7208b5848d0ae889 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-3039ff840ca4d40c90e8 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]- 183.61665 predictedDeepCCS 1.0 (2019) [M+H]+ 185.97469 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.22151 predictedDeepCCS 1.0 (2019)
Targets
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- 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 21:32 / Updated at June 12, 2020 16:52