2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE
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Identification
- Generic Name
- 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE
- DrugBank Accession Number
- DB08528
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 286.349
Monoisotopic: 286.077598392 - Chemical Formula
- C15H14N2O2S
- 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 benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonyl compounds
- Direct Parent
- Benzenesulfonyl compounds
- Alternative Parents
- m-Xylenes / Benzonitriles / Aniline and substituted anilines / Sulfones / Nitriles / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Amine / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenesulfonyl group / Benzonitrile / Carbonitrile / Hydrocarbon derivative / M-xylene / Nitrile / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SWGDXLAZBZDUBR-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
- IUPAC Name
- 2-amino-6-(3,5-dimethylbenzenesulfonyl)benzonitrile
- SMILES
- CC1=CC(=CC(C)=C1)S(=O)(=O)C1=C(C#N)C(N)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1536
- PubChem Substance
- 99444999
- ChemSpider
- 1482
- BindingDB
- 1802
- ChEMBL
- CHEMBL299001
- ZINC
- ZINC000000006471
- PDBe Ligand
- SBN
- PDB Entries
- 1jlq
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 0.0297 mg/mL ALOGPS logP 2.19 ALOGPS logP 2.98 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 18.65 Chemaxon pKa (Strongest Basic) 0.96 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 83.95 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 80.09 m3·mol-1 Chemaxon Polarizability 29.34 Å3 Chemaxon Number of Rings 2 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 + 0.9366 Blood Brain Barrier + 0.9503 Caco-2 permeable + 0.5744 P-glycoprotein substrate Non-substrate 0.8965 P-glycoprotein inhibitor I Non-inhibitor 0.8145 P-glycoprotein inhibitor II Non-inhibitor 0.9033 Renal organic cation transporter Non-inhibitor 0.8708 CYP450 2C9 substrate Non-substrate 0.6576 CYP450 2D6 substrate Substrate 0.5643 CYP450 3A4 substrate Non-substrate 0.6256 CYP450 1A2 substrate Non-inhibitor 0.5971 CYP450 2C9 inhibitor Non-inhibitor 0.7076 CYP450 2D6 inhibitor Non-inhibitor 0.9092 CYP450 2C19 inhibitor Inhibitor 0.5283 CYP450 3A4 inhibitor Inhibitor 0.855 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7606 Ames test Non AMES toxic 0.6987 Carcinogenicity Non-carcinogens 0.6036 Biodegradation Not ready biodegradable 0.9948 Rat acute toxicity 2.2201 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9881 hERG inhibition (predictor II) Non-inhibitor 0.8595
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ap0-1950000000-5e56757e739150a86465 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-a21152f861d452845c79 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-0828cc768280129f4f6b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-1890000000-fa0cb4a6730d48eb6d17 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-4f97388e57fe6709b860 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9110000000-8ff0057a8d5f405eacf0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0apr-0950000000-37977cbf963970616e1f 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]- 168.45274 predictedDeepCCS 1.0 (2019) [M+H]+ 170.81075 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.52777 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 21:32 / Updated at June 12, 2020 16:52