(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL
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Identification
- Generic Name
- (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL
- DrugBank Accession Number
- DB06874
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 450.288
Monoisotopic: 449.048737428 - Chemical Formula
- C21H16BrN5O2
- 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 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
- m-Xylenes / Aniline and substituted anilines / Phenoxy compounds / Phenol ethers / Benzonitriles / Aminopyrimidines and derivatives / Halopyrimidines / Aryl bromides / Heteroaromatic compounds / Secondary amines show 7 more
- Substituents
- Alcohol / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic alcohol / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid show 21 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
- LSIZSSASMKSUIU-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)
- IUPAC Name
- 4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
- SMILES
- CC1=CC(=CC(C)=C1OC1=C(Br)C(CO)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 505461
- PubChem Substance
- 99443345
- ChemSpider
- 441328
- ChEMBL
- CHEMBL87647
- ZINC
- ZINC000000593355
- PDBe Ligand
- 185
- PDB Entries
- 1suq
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 0.0232 mg/mL ALOGPS logP 3.52 ALOGPS logP 5.09 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 10.66 Chemaxon pKa (Strongest Basic) 1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 114.85 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 113.15 m3·mol-1 Chemaxon Polarizability 42.25 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9636 Blood Brain Barrier + 0.557 Caco-2 permeable - 0.5728 P-glycoprotein substrate Non-substrate 0.6991 P-glycoprotein inhibitor I Non-inhibitor 0.6828 P-glycoprotein inhibitor II Inhibitor 0.5744 Renal organic cation transporter Non-inhibitor 0.6911 CYP450 2C9 substrate Non-substrate 0.7627 CYP450 2D6 substrate Non-substrate 0.7833 CYP450 3A4 substrate Substrate 0.5347 CYP450 1A2 substrate Inhibitor 0.7613 CYP450 2C9 inhibitor Non-inhibitor 0.6364 CYP450 2D6 inhibitor Non-inhibitor 0.8981 CYP450 2C19 inhibitor Non-inhibitor 0.6235 CYP450 3A4 inhibitor Inhibitor 0.5407 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5952 Ames test Non AMES toxic 0.6473 Carcinogenicity Non-carcinogens 0.8921 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2540 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8771 hERG inhibition (predictor II) Non-inhibitor 0.6691
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-372c64cf58036204d189 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0500900000-f46e81d6dcac3bb752fe Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0v4i-0300900000-14fffd83359b097c6ec5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00os-6113900000-d5b7fe4f8cc6818adb32 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00e9-1613900000-a1cf253ac15e4738caf7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00or-6902000000-b8848c2f853fc609442f 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]- 186.97285 predictedDeepCCS 1.0 (2019) [M+H]+ 189.33086 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.96173 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
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 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 21:17 / Updated at June 12, 2020 16:52