NAV

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

Identification

Generic Name
N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide
DrugBank Accession Number
DB02986
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 338.447
Monoisotopic: 337.952339578
Chemical Formula
C9H10N2O4S4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not 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
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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 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 / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organonitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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-yl)methyl]thiophene-2,5-disulfonamide
SMILES
NS(=O)(=O)C1=CC=C(S1)S(=O)(=O)NCC1=CC=CS1

References

General References
Not Available
PubChem Compound
4293
PubChem Substance
46504557
ChemSpider
4142
BindingDB
11931
ZINC
ZINC000002047847
PDBe Ligand
TPD
PDB Entries
1bnw

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 Solubility0.463 mg/mLALOGPS
logP0.16ALOGPS
logP1.16Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.04Chemaxon
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-MSsplash10-03di-5941000000-bc193bb2487a9be89c61
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-65c321a4be6749508b59
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-55e1c94ec587ca009b7a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004r-0397000000-bb053f6be09455d2f86f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03g0-3859000000-fc2e57d0d32d6f76be38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-7920000000-354fddd1049858b4dcc5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-6951000000-0f95ca1cb718ea5c816f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-156.01543
predicted
DeepCCS 1.0 (2019)
[M+H]+158.41098
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.88889
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carbonic anhydrase 2
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52