N-(QUINOLIN-8-YL)METHANESULFONAMIDE

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
TargetActionsOrganism
UMethionine aminopeptidaseNot AvailableEscherichia 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
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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
PubChem Compound
151506
PubChem Substance
99444922
ChemSpider
133530
ChEMBL
CHEMBL1235568
ZINC
ZINC000000287668
PDBe Ligand
QMS
PDB Entries
2bb7 / 6nmo

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.473 mg/mLALOGPS
logP1.15ALOGPS
logP0.5Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.25Chemaxon
pKa (Strongest Basic)3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area59.06 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity56.66 m3·mol-1Chemaxon
Polarizability22.03 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9572
Caco-2 permeable+0.5597
P-glycoprotein substrateNon-substrate0.781
P-glycoprotein inhibitor INon-inhibitor0.8423
P-glycoprotein inhibitor IINon-inhibitor0.8877
Renal organic cation transporterNon-inhibitor0.8777
CYP450 2C9 substrateNon-substrate0.7791
CYP450 2D6 substrateNon-substrate0.8112
CYP450 3A4 substrateNon-substrate0.6058
CYP450 1A2 substrateInhibitor0.8826
CYP450 2C9 inhibitorNon-inhibitor0.8457
CYP450 2D6 inhibitorNon-inhibitor0.5612
CYP450 2C19 inhibitorInhibitor0.6145
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7522
Ames testAMES toxic0.7346
CarcinogenicityNon-carcinogens0.8633
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2428 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6895
hERG inhibition (predictor II)Non-inhibitor0.7506
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-1910000000-1f37e58d932686f361cc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-799570a70ccfc159227b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-b8ff11b2ad534dbc7322
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-8090000000-f6cbf98f1739a8eded55
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-37ba6c4ce4f77ec08589
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-9e91483688915a3176f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-4900000000-43d7cb57f7ff80c20628
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.2064636
predicted
DarkChem Lite v0.1.0
[M-H]-141.25551
predicted
DeepCCS 1.0 (2019)
[M+H]+152.6262636
predicted
DarkChem Lite v0.1.0
[M+H]+143.65108
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.3739636
predicted
DarkChem Lite v0.1.0
[M+Na]+149.68272
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. 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