NAV

N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide

Identification

Generic Name
N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
DrugBank Accession Number
DB06933
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 432.538
Monoisotopic: 432.161996722
Chemical Formula
C24H24N4O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 10Not AvailableHumans
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 phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Phenylquinolines
Direct Parent
Phenylquinolines
Alternative Parents
Phenylpyridines / Benzenesulfonamides / Benzenesulfonyl compounds / Aminopyridines and derivatives / Organosulfonamides / Imidolactams / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary amines / Azacyclic compounds
show 3 more
Substituents
3-phenylpyridine / Amine / Aminopyridine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Heteroaromatic compound
show 16 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
GJTCKUKIFXWJKG-UHFFFAOYSA-N
InChI
InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)
IUPAC Name
N-tert-butyl-4-{5-[(pyridin-2-yl)amino]quinolin-3-yl}benzene-1-sulfonamide
SMILES
CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C1=CN=C2C=CC=C(NC3=CC=CC=N3)C2=C1

References

General References
Not Available
PubChem Compound
16750106
PubChem Substance
99443404
ChemSpider
20581223
BindingDB
50224009
ChEMBL
CHEMBL250409
ZINC
ZINC000016052735
PDBe Ligand
255
PDB Entries
2r9s

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 Solubility0.00112 mg/mLALOGPS
logP3.99ALOGPS
logP4.48Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)10.14Chemaxon
pKa (Strongest Basic)5.82Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.98 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity122.62 m3·mol-1Chemaxon
Polarizability47.18 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9029
Caco-2 permeable+0.5309
P-glycoprotein substrateNon-substrate0.7832
P-glycoprotein inhibitor INon-inhibitor0.6472
P-glycoprotein inhibitor IIInhibitor0.6701
Renal organic cation transporterNon-inhibitor0.914
CYP450 2C9 substrateNon-substrate0.7125
CYP450 2D6 substrateNon-substrate0.83
CYP450 3A4 substrateNon-substrate0.5973
CYP450 1A2 substrateInhibitor0.8123
CYP450 2C9 inhibitorInhibitor0.5413
CYP450 2D6 inhibitorNon-inhibitor0.7832
CYP450 2C19 inhibitorInhibitor0.6445
CYP450 3A4 inhibitorInhibitor0.65
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8836
Ames testNon AMES toxic0.7439
CarcinogenicityNon-carcinogens0.8315
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4013 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9617
hERG inhibition (predictor II)Non-inhibitor0.7671
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-0005900000-06916c257239f216b712
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-0006900000-e4764fc7fe4c303545d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-dc3ea34f17e36c728dcb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1000900000-7dcb92bc1e39861b6ab5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-8090000000-e650eb933a4fe043609d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004r-0179400000-623353d56269513cf873
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]-203.03023
predicted
DeepCCS 1.0 (2019)
[M+H]+205.4258
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.33832
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Mitogen-activated protein kinase 10
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Map kinase kinase activity
Specific Function
Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
Gene Name
MAPK10
Uniprot ID
P53779
Uniprot Name
Mitogen-activated protein kinase 10
Molecular Weight
52585.015 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 21:17 / Updated at June 12, 2020 16:52