N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide

Identification

Name
N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide
Accession Number
DB02986  (EXPT03089)
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: 338.447
Monoisotopic: 337.952339578
Chemical Formula
C9H10N2O4S4
InChI Key
STOTVDLYLKWVJB-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)
IUPAC Name
N2-(thiophen-2-ylmethyl)thiophene-2,5-disulfonamide
SMILES
NS(=O)(=O)C1=CC=C(S1)S(=O)(=O)NCC1=CC=CS1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHuman
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
4293
PubChem Substance
46504557
ChemSpider
4142
BindingDB
11931
HET
TPD
PDB Entries
1bnw

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 Solubility0.463 mg/mLALOGPS
logP0.16ALOGPS
logP1.16ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.9ChemAxon
pKa (Strongest Basic)-8.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area106.33 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity72.2 m3·mol-1ChemAxon
Polarizability30.94 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9677
Blood Brain Barrier+0.9249
Caco-2 permeable-0.6707
P-glycoprotein substrateNon-substrate0.8158
P-glycoprotein inhibitor INon-inhibitor0.9513
P-glycoprotein inhibitor IINon-inhibitor0.8153
Renal organic cation transporterNon-inhibitor0.8751
CYP450 2C9 substrateNon-substrate0.8099
CYP450 2D6 substrateNon-substrate0.8544
CYP450 3A4 substrateNon-substrate0.7485
CYP450 1A2 substrateNon-inhibitor0.9029
CYP450 2C9 inhibitorNon-inhibitor0.8232
CYP450 2D6 inhibitorNon-inhibitor0.9311
CYP450 2C19 inhibitorNon-inhibitor0.5869
CYP450 3A4 inhibitorNon-inhibitor0.9596
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8787
Ames testNon AMES toxic0.7749
CarcinogenicityNon-carcinogens0.763
BiodegradationNot ready biodegradable0.975
Rat acute toxicity2.1559 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9716
hERG inhibition (predictor II)Non-inhibitor0.9355
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 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thiophenes
Sub Class
2,5-disubstituted thiophenes
Direct Parent
2,5-disubstituted thiophenes
Alternative Parents
Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
2,5-disubstituted thiophene / Organosulfonic acid amide / Heteroaromatic compound / Aminosulfonyl compound / Sulfonyl / Organosulfonic acid or derivatives / Organic sulfonic acid or derivatives / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Carbonic anhydrase 2
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 in...
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
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 December 01, 2017 15:06