S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate

Identification

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Name
S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate
Accession Number
DB08494
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 453.963
Monoisotopic: 453.05837523
Chemical Formula
C19H20ClN3O4S2
InChI Key
AWAKIULNKVOBKE-UHFFFAOYSA-N
InChI
InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)
IUPAC Name
N-(2-chloro-4-sulfamoylphenyl)-2-(6-methyl-1,2,3,4-tetrahydroquinoline-1-carbonylsulfanyl)acetamide
SMILES
CC1=CC2=C(C=C1)N(CCC2)C(=O)SCC(=O)NC1=C(Cl)C=C(C=C1)S(N)(=O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24878044
PubChem Substance
99444965
ChemSpider
24656011
ChEMBL
CHEMBL1078535
HET
RT3
PDB Entries
3i0r

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00693 mg/mLALOGPS
logP2.93ALOGPS
logP3.26ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.6ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area109.57 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity116.38 m3·mol-1ChemAxon
Polarizability46.51 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.619
Blood Brain Barrier+0.8446
Caco-2 permeable-0.6549
P-glycoprotein substrateSubstrate0.5168
P-glycoprotein inhibitor INon-inhibitor0.6782
P-glycoprotein inhibitor IINon-inhibitor0.5703
Renal organic cation transporterNon-inhibitor0.7625
CYP450 2C9 substrateNon-substrate0.773
CYP450 2D6 substrateNon-substrate0.818
CYP450 3A4 substrateSubstrate0.5597
CYP450 1A2 substrateNon-inhibitor0.7135
CYP450 2C9 inhibitorInhibitor0.5595
CYP450 2D6 inhibitorNon-inhibitor0.7632
CYP450 2C19 inhibitorInhibitor0.64
CYP450 3A4 inhibitorInhibitor0.6278
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9375
Ames testNon AMES toxic0.6488
CarcinogenicityNon-carcinogens0.7609
BiodegradationNot ready biodegradable0.9892
Rat acute toxicity2.2440 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8889
hERG inhibition (predictor II)Non-inhibitor0.5665
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Hydroquinolines
Direct Parent
Hydroquinolines
Alternative Parents
Benzenesulfonamides / Anilides / Benzenesulfonyl compounds / N-arylamides / Chlorobenzenes / Aryl chlorides / Organosulfonamides / Aminosulfonyl compounds / Organic carbonic acids and derivatives / Secondary carboxylic acid amides
show 8 more
Substituents
Benzenesulfonamide / Tetrahydroquinoline / Anilide / Benzenesulfonyl group / N-arylamide / Chlorobenzene / Halobenzene / Aryl halide / Benzenoid / Monocyclic benzene moiety
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  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. [PubMed:10592235]

Drug created on September 15, 2010 15:32 / Updated on August 02, 2019 08:26