5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID
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Identification
- Generic Name
- 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID
- DrugBank Accession Number
- DB07684
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 251.302
Monoisotopic: 251.061613977 - Chemical Formula
- C12H13NO3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ATissue-type plasminogen activator inhibitorHumans - 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-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalene sulfonic acids and derivatives
- Direct Parent
- 2-naphthalene sulfonates
- Alternative Parents
- 2-naphthalene sulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Dialkylarylamines / Sulfonyls / Organosulfonic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-sulfo,2-unsubstituted aromatic compound / 2-naphthalene sulfonate / 2-naphthalene sulfonic acid or derivatives / Amine / Aromatic homopolycyclic compound / Arylsulfonic acid or derivatives / Dialkylarylamine / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VENHBDIMAAXWKI-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)
- IUPAC Name
- 5-(dimethylamino)naphthalene-2-sulfonic acid
- SMILES
- CN(C)C1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4474224
- PubChem Substance
- 99444155
- ChemSpider
- 3672477
- ZINC
- ZINC000006388560
- PDBe Ligand
- DSY
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.27 mg/mL ALOGPS logP 0.9 ALOGPS logP 1.21 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) -2 Chemaxon pKa (Strongest Basic) 4.85 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.61 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 67.56 m3·mol-1 Chemaxon Polarizability 25.66 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8784 Blood Brain Barrier + 0.9157 Caco-2 permeable - 0.5569 P-glycoprotein substrate Non-substrate 0.8102 P-glycoprotein inhibitor I Non-inhibitor 0.7193 P-glycoprotein inhibitor II Non-inhibitor 0.859 Renal organic cation transporter Non-inhibitor 0.8619 CYP450 2C9 substrate Non-substrate 0.6944 CYP450 2D6 substrate Non-substrate 0.7749 CYP450 3A4 substrate Non-substrate 0.5503 CYP450 1A2 substrate Non-inhibitor 0.6139 CYP450 2C9 inhibitor Non-inhibitor 0.5089 CYP450 2D6 inhibitor Non-inhibitor 0.9141 CYP450 2C19 inhibitor Inhibitor 0.6123 CYP450 3A4 inhibitor Non-inhibitor 0.8267 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5916 Ames test Non AMES toxic 0.8153 Carcinogenicity Carcinogens 0.8684 Biodegradation Not ready biodegradable 0.9898 Rat acute toxicity 2.0776 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8688 hERG inhibition (predictor II) Non-inhibitor 0.675
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fl0-3960000000-e7a550cac82145d5ac95 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-2c76d0d6bb1b112fd8c3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-ebf944a7e083c59ff13a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uk9-0890000000-d5945576614b11002c3c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-2090000000-aaa9d83007dfffc9c279 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfr-0900000000-d47c5b0a3df55a329cc1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fai-5900000000-3dd076bc978554a7c793 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.89189 predictedDeepCCS 1.0 (2019) [M+H]+ 155.24991 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.34317 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTissue-type plasminogen activator
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Converts the abundant, but inactive, zymogen plasminogen to plasmin by hydrolyzing a single Arg-Val bond in plasminogen. By controlling plasmin-mediated proteolysis, it plays an important role in tissue remodeling and degradation, in cell migration and many other physiopathological events. During oocyte activation, plays a role in cortical granule reaction in the zona reaction, which contributes to the block to polyspermy (By similarity)
- Specific Function
- phosphoprotein binding
- Gene Name
- PLAT
- Uniprot ID
- P00750
- Uniprot Name
- Tissue-type plasminogen activator
- Molecular Weight
- 62916.495 Da
References
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:24 / Updated at August 26, 2024 19:22