2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE

Identification

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Name
2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE
Accession Number
DB08528
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: 286.349
Monoisotopic: 286.077598392
Chemical Formula
C15H14N2O2S
InChI Key
SWGDXLAZBZDUBR-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
IUPAC Name
2-amino-6-(3,5-dimethylbenzenesulfonyl)benzonitrile
SMILES
CC1=CC(=CC(C)=C1)S(=O)(=O)C1=C(C#N)C(N)=CC=C1

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
1536
PubChem Substance
99444999
ChemSpider
1482
BindingDB
1802
ChEMBL
CHEMBL299001
HET
SBN
PDB Entries
1jlq

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 Solubility0.0297 mg/mLALOGPS
logP2.19ALOGPS
logP2.98ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)18.65ChemAxon
pKa (Strongest Basic)0.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.95 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity80.09 m3·mol-1ChemAxon
Polarizability29.34 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9366
Blood Brain Barrier+0.9503
Caco-2 permeable+0.5744
P-glycoprotein substrateNon-substrate0.8965
P-glycoprotein inhibitor INon-inhibitor0.8145
P-glycoprotein inhibitor IINon-inhibitor0.9033
Renal organic cation transporterNon-inhibitor0.8708
CYP450 2C9 substrateNon-substrate0.6576
CYP450 2D6 substrateSubstrate0.5643
CYP450 3A4 substrateNon-substrate0.6256
CYP450 1A2 substrateNon-inhibitor0.5971
CYP450 2C9 inhibitorNon-inhibitor0.7076
CYP450 2D6 inhibitorNon-inhibitor0.9092
CYP450 2C19 inhibitorInhibitor0.5283
CYP450 3A4 inhibitorInhibitor0.855
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7606
Ames testNon AMES toxic0.6987
CarcinogenicityNon-carcinogens0.6036
BiodegradationNot ready biodegradable0.9948
Rat acute toxicity2.2201 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9881
hERG inhibition (predictor II)Non-inhibitor0.8595
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-MSNot Available
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 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
m-Xylenes / Benzonitriles / Aniline and substituted anilines / Sulfones / Nitriles / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Benzenesulfonyl group / Benzonitrile / Aniline or substituted anilines / Xylene / M-xylene / Sulfone / Sulfonyl / Nitrile / Carbonitrile / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic 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 June 04, 2019 06:59