4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
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Identification
- Generic Name
- 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
- DrugBank Accession Number
- DB07343
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 373.196
Monoisotopic: 372.029314386 - Chemical Formula
- C16H10Cl2N6O
- 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
- 1,3,5-triazine-2,4-diamines / Phenoxy compounds / Phenol ethers / Aniline and substituted anilines / Benzonitriles / Dichlorobenzenes / 1,3,5-triazines / Aryl chlorides / Heteroaromatic compounds / Secondary amines show 6 more
- Substituents
- 1,3,5-triazine / 1,3-dichlorobenzene / 2,4-diamine-s-triazine / Amine / Amino-1,3,5-triazine / Aminotriazine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide show 22 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
- NFNNMVVXXITVGD-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)
- IUPAC Name
- 4-{[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile
- SMILES
- NC1=NC(OC2=C(Cl)C=CC=C2Cl)=NC(NC2=CC=C(C=C2)C#N)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448532
- PubChem Substance
- 99443814
- ChemSpider
- 395301
- ChEMBL
- CHEMBL70967
- ZINC
- ZINC000005932851
- PDBe Ligand
- ADB
- PDB Entries
- 1s9e
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 0.0198 mg/mL ALOGPS logP 3.96 ALOGPS logP 5.07 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 10.4 Chemaxon pKa (Strongest Basic) 3.91 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 109.74 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 97.12 m3·mol-1 Chemaxon Polarizability 35.36 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 + 0.9749 Blood Brain Barrier + 0.9189 Caco-2 permeable - 0.5104 P-glycoprotein substrate Non-substrate 0.8256 P-glycoprotein inhibitor I Non-inhibitor 0.8199 P-glycoprotein inhibitor II Non-inhibitor 0.8963 Renal organic cation transporter Non-inhibitor 0.7887 CYP450 2C9 substrate Non-substrate 0.8224 CYP450 2D6 substrate Non-substrate 0.8524 CYP450 3A4 substrate Non-substrate 0.5899 CYP450 1A2 substrate Inhibitor 0.7747 CYP450 2C9 inhibitor Non-inhibitor 0.8238 CYP450 2D6 inhibitor Non-inhibitor 0.9146 CYP450 2C19 inhibitor Non-inhibitor 0.6821 CYP450 3A4 inhibitor Non-inhibitor 0.7753 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5419 Ames test Non AMES toxic 0.5995 Carcinogenicity Non-carcinogens 0.9127 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.1213 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8173 hERG inhibition (predictor II) Non-inhibitor 0.7148
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00e9-3938000000-534dcdf55e97bd75eb3f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-decaf679fa0eb7ead2de Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-cb156a49fef0dadc6a25 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-7f6a1ddeea3481ba94a2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0109000000-540ae6bc48ac2c511062 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-0908000000-2b98133a40fafb4fbe86 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-3900000000-bfc0e5f07c36c224fda3 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]- 172.62424 predictedDeepCCS 1.0 (2019) [M+H]+ 174.98224 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.11774 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 21:20 / Updated at June 12, 2020 16:52