4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE

Identification

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Name
4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE
Accession Number
DB07368
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: 198.242
Monoisotopic: 198.046298264
Chemical Formula
C8H10N2O2S
InChI Key
ANPBNAUKOUYEGJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)
IUPAC Name
4-methanesulfonylbenzene-1-carboximidamide
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(N)=N

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not 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
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
199994
PubChem Substance
99443839
ChemSpider
173103
BindingDB
50153442
ChEMBL
CHEMBL186483
HET
AM4
PDB Entries
1tx8

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 Solubility0.767 mg/mLALOGPS
logP-0.28ALOGPS
logP-0.27ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)19.69ChemAxon
pKa (Strongest Basic)10.39ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.01 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.73 m3·mol-1ChemAxon
Polarizability19.45 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7981
Blood Brain Barrier+0.9031
Caco-2 permeable-0.5377
P-glycoprotein substrateNon-substrate0.7752
P-glycoprotein inhibitor INon-inhibitor0.9668
P-glycoprotein inhibitor IINon-inhibitor0.9812
Renal organic cation transporterNon-inhibitor0.7959
CYP450 2C9 substrateNon-substrate0.6016
CYP450 2D6 substrateNon-substrate0.6442
CYP450 3A4 substrateNon-substrate0.7512
CYP450 1A2 substrateNon-inhibitor0.587
CYP450 2C9 inhibitorNon-inhibitor0.9124
CYP450 2D6 inhibitorNon-inhibitor0.9014
CYP450 2C19 inhibitorNon-inhibitor0.9252
CYP450 3A4 inhibitorNon-inhibitor0.9339
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9571
Ames testNon AMES toxic0.8194
CarcinogenicityNon-carcinogens0.7107
BiodegradationNot ready biodegradable0.9412
Rat acute toxicity2.3370 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9914
hERG inhibition (predictor II)Non-inhibitor0.9223
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
Sulfones / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Benzenesulfonyl group / Sulfonyl / Sulfone / Carboximidamide / Carboxylic acid amidine / Amidine / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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 15:20 / Updated on June 04, 2019 06:39