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

Identification

Generic Name
4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE
DrugBank Accession Number
DB08484
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 275.348
Monoisotopic: 275.039832677
Chemical Formula
C9H13N3O3S2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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

Adverse Effects
Adverseeffects
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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 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
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Substituents
Alkylthiol / Amine / Aminobenzenesulfonamide / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenesulfonyl group / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
24856357
PubChem Substance
99444955
ChemSpider
22378143
BindingDB
50272611
ChEMBL
CHEMBL497689
ZINC
ZINC000038990438
PDBe Ligand
ROK
PDB Entries
2vt5

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 Solubility0.356 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

Targets

Drugtargets2
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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. [Article]

Drug created on September 15, 2010 21:32 / Updated on June 12, 2020 16:52