N-(QUINOLIN-8-YL)METHANESULFONAMIDE
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Identification
- Generic Name
- N-(QUINOLIN-8-YL)METHANESULFONAMIDE
- DrugBank Accession Number
- DB08451
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 222.264
Monoisotopic: 222.046298264 - Chemical Formula
- C10H10N2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase Not Available Escherichia coli (strain K12) - 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 quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Quinolines and derivatives
- Alternative Parents
- Sulfanilides / Pyridines and derivatives / Organosulfonamides / Organic sulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfonic acid amide show 10 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
- XYEPUTZVZYUENX-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3
- IUPAC Name
- N-(quinolin-8-yl)methanesulfonamide
- SMILES
- CS(=O)(=O)NC1=CC=CC2=C1N=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 151506
- PubChem Substance
- 99444922
- ChemSpider
- 133530
- ChEMBL
- CHEMBL1235568
- ZINC
- ZINC000000287668
- PDBe Ligand
- QMS
- PDB Entries
- 2bb7 / 6nmo
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 0.473 mg/mL ALOGPS logP 1.15 ALOGPS logP 0.5 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 7.25 Chemaxon pKa (Strongest Basic) 3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 59.06 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 56.66 m3·mol-1 Chemaxon Polarizability 22.03 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 + 1.0 Blood Brain Barrier + 0.9572 Caco-2 permeable + 0.5597 P-glycoprotein substrate Non-substrate 0.781 P-glycoprotein inhibitor I Non-inhibitor 0.8423 P-glycoprotein inhibitor II Non-inhibitor 0.8877 Renal organic cation transporter Non-inhibitor 0.8777 CYP450 2C9 substrate Non-substrate 0.7791 CYP450 2D6 substrate Non-substrate 0.8112 CYP450 3A4 substrate Non-substrate 0.6058 CYP450 1A2 substrate Inhibitor 0.8826 CYP450 2C9 inhibitor Non-inhibitor 0.8457 CYP450 2D6 inhibitor Non-inhibitor 0.5612 CYP450 2C19 inhibitor Inhibitor 0.6145 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7522 Ames test AMES toxic 0.7346 Carcinogenicity Non-carcinogens 0.8633 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2428 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6895 hERG inhibition (predictor II) Non-inhibitor 0.7506
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-1910000000-1f37e58d932686f361cc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-799570a70ccfc159227b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-b8ff11b2ad534dbc7322 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-8090000000-f6cbf98f1739a8eded55 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1900000000-37ba6c4ce4f77ec08589 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-9e91483688915a3176f5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-4900000000-43d7cb57f7ff80c20628 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]- 152.2064636 predictedDarkChem Lite v0.1.0 [M-H]- 141.25551 predictedDeepCCS 1.0 (2019) [M+H]+ 152.6262636 predictedDarkChem Lite v0.1.0 [M+H]+ 143.65108 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.3739636 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.68272 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethionine aminopeptidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metalloaminopeptidase activity
- Specific Function
- Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
- Gene Name
- map
- Uniprot ID
- P0AE18
- Uniprot Name
- Methionine aminopeptidase
- Molecular Weight
- 29330.585 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 21:31 / Updated at June 12, 2020 16:52