4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE

Identification

Name
4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE
Accession Number
DB08484
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: 275.348
Monoisotopic: 275.039832677
Chemical Formula
C9H13N3O3S2
InChI Key
LHVDNDIAMJOEKH-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)
IUPAC Name
1-(4-aminobenzenesulfonyl)-3-(2-sulfanylethyl)urea
SMILES
NC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCS

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFructose-1,6-bisphosphatase 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
24856357
PubChem Substance
99444955
ChemSpider
22378143
BindingDB
50272611
ChEMBL
CHEMBL497689
HET
ROK
PDB Entries
2vt5

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 Solubility0.356 mg/mLALOGPS
logP0.68ALOGPS
logP0.034ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.35ChemAxon
pKa (Strongest Basic)2.11ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area101.29 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity68.53 m3·mol-1ChemAxon
Polarizability26.73 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8435
Blood Brain Barrier+0.9276
Caco-2 permeable-0.6333
P-glycoprotein substrateNon-substrate0.6832
P-glycoprotein inhibitor INon-inhibitor0.9546
P-glycoprotein inhibitor IINon-inhibitor0.9674
Renal organic cation transporterNon-inhibitor0.8778
CYP450 2C9 substrateNon-substrate0.5707
CYP450 2D6 substrateNon-substrate0.8745
CYP450 3A4 substrateNon-substrate0.7766
CYP450 1A2 substrateNon-inhibitor0.8854
CYP450 2C9 inhibitorNon-inhibitor0.9105
CYP450 2D6 inhibitorNon-inhibitor0.926
CYP450 2C19 inhibitorNon-inhibitor0.9144
CYP450 3A4 inhibitorNon-inhibitor0.7516
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8991
Ames testNon AMES toxic0.7983
CarcinogenicityNon-carcinogens0.8838
BiodegradationNot ready biodegradable0.9091
Rat acute toxicity2.0034 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9109
hERG inhibition (predictor II)Non-inhibitor0.9438
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 aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Aminobenzenesulfonamides
Alternative Parents
Benzenesulfonyl compounds / Aniline and substituted anilines / Sulfonylureas / Organosulfonic acids and derivatives / Aminosulfonyl compounds / Organic carbonic acids and derivatives / Alkylthiols / Primary amines / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Aminobenzenesulfonamide / Benzenesulfonyl group / Aniline or substituted anilines / Sulfonylurea / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl / Aminosulfonyl compound / Carbonic acid derivative / Alkylthiol
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Monosaccharide binding
Specific Function
Catalyzes the hydrolysis of fructose 1,6-bisphosphate to fructose 6-phosphate in the presence of divalent cations, acting as a rate-limiting enzyme in gluconeogenesis. Plays a role in regulating gl...
Gene Name
FBP1
Uniprot ID
P09467
Uniprot Name
Fructose-1,6-bisphosphatase 1
Molecular Weight
36842.145 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 November 02, 2018 06:49