4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE
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Identification
- Generic Name
- 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE
- DrugBank Accession Number
- DB07368
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 198.242
Monoisotopic: 198.046298264 - Chemical Formula
- C8H10N2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-1 Not Available Humans - 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
- Sulfones / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Amidine / Aromatic homomonocyclic compound / Benzenesulfonyl group / Carboximidamide / Carboxylic acid amidine / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen 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
- ANPBNAUKOUYEGJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)
- IUPAC Name
- 4-methanesulfonylbenzene-1-carboximidamide
- SMILES
- CS(=O)(=O)C1=CC=C(C=C1)C(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 199994
- PubChem Substance
- 99443839
- ChemSpider
- 173103
- BindingDB
- 50153442
- ChEMBL
- CHEMBL186483
- ZINC
- ZINC000001706264
- PDBe Ligand
- AM4
- PDB Entries
- 1tx8
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 0.767 mg/mL ALOGPS logP -0.28 ALOGPS logP -0.27 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 16.19 Chemaxon pKa (Strongest Basic) 10.39 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.01 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 61.73 m3·mol-1 Chemaxon Polarizability 19.45 Å3 Chemaxon Number of Rings 1 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 + 0.7981 Blood Brain Barrier + 0.9031 Caco-2 permeable - 0.5377 P-glycoprotein substrate Non-substrate 0.7752 P-glycoprotein inhibitor I Non-inhibitor 0.9668 P-glycoprotein inhibitor II Non-inhibitor 0.9812 Renal organic cation transporter Non-inhibitor 0.7959 CYP450 2C9 substrate Non-substrate 0.6016 CYP450 2D6 substrate Non-substrate 0.6442 CYP450 3A4 substrate Non-substrate 0.7512 CYP450 1A2 substrate Non-inhibitor 0.587 CYP450 2C9 inhibitor Non-inhibitor 0.9124 CYP450 2D6 inhibitor Non-inhibitor 0.9014 CYP450 2C19 inhibitor Non-inhibitor 0.9252 CYP450 3A4 inhibitor Non-inhibitor 0.9339 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9571 Ames test Non AMES toxic 0.8194 Carcinogenicity Non-carcinogens 0.7107 Biodegradation Not ready biodegradable 0.9412 Rat acute toxicity 2.3370 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9914 hERG inhibition (predictor II) Non-inhibitor 0.9223
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05gj-3900000000-058a2a65c4b6796bddcf Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-a2de8de6dfaea6381c8e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-bbd8c86d141d8fdf0127 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-686f7499ba20ca2ba253 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-ba94015d8add89e3a7bd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056u-9300000000-d6473d89a4f165212173 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-58ab02f5e2c65e6015a2 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]- 148.848418 predictedDarkChem Lite v0.1.0 [M-H]- 140.4597 predictedDeepCCS 1.0 (2019) [M+H]+ 149.401418 predictedDarkChem Lite v0.1.0 [M+H]+ 142.8177 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.893318 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.30861 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrypsin-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 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