Identification
Name(4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester
Accession NumberDB03333  (EXPT02975)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 342.457
Monoisotopic: 342.016654394
Chemical FormulaC13H14N2O3S3
InChI KeyNXMUSVRWCFYOTJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17)
IUPAC Name
N-(4-sulfamoylphenyl)[2-(thiophen-3-yl)ethoxy]carbothioamide
SMILES
NS(=O)(=O)C1=CC=C(NC(=S)OCCC2=CSC=C2)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Carbonic anhydrase 2ProteinunknownNot AvailableHumanP00918 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00512 mg/mLALOGPS
logP3.22ALOGPS
logP3.12ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.16ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.42 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity89.17 m3·mol-1ChemAxon
Polarizability34.36 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6697
Blood Brain Barrier+0.9778
Caco-2 permeable-0.6334
P-glycoprotein substrateNon-substrate0.8482
P-glycoprotein inhibitor INon-inhibitor0.8812
P-glycoprotein inhibitor IINon-inhibitor0.8738
Renal organic cation transporterNon-inhibitor0.8386
CYP450 2C9 substrateNon-substrate0.7328
CYP450 2D6 substrateNon-substrate0.84
CYP450 3A4 substrateNon-substrate0.6797
CYP450 1A2 substrateNon-inhibitor0.6259
CYP450 2C9 inhibitorNon-inhibitor0.6394
CYP450 2D6 inhibitorNon-inhibitor0.897
CYP450 2C19 inhibitorNon-inhibitor0.5892
CYP450 3A4 inhibitorNon-inhibitor0.8645
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5323
Ames testNon AMES toxic0.651
CarcinogenicityNon-carcinogens0.886
BiodegradationNot ready biodegradable0.9748
Rat acute toxicity2.2783 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9713
hERG inhibition (predictor II)Non-inhibitor0.8473
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentBenzenesulfonamides
Alternative ParentsBenzenesulfonyl compounds / Organosulfonamides / Thiophenes / Thiocarbamic acid esters / Heteroaromatic compounds / Aminosulfonyl compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides
SubstituentsBenzenesulfonamide / Benzenesulfonyl group / Organosulfonic acid amide / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl / Thiocarbamic acid ester / Thiophene / Aminosulfonyl compound / Heteroaromatic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption. Stimulates the chloride-bicarbonate ex...
Gene Name:
CA2
Uniprot ID:
P00918
Molecular Weight:
29245.895 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. 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 June 13, 2005 07:24 / Updated on June 11, 2017 20:46