Identification
- Generic Name
- 5-hydroxynaphthalene-1-sulfonamide
- DrugBank Accession Number
- DB08132
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-hydroxynaphthalene-1-sulfonamide (DB08132)
- Weight
- Average: 223.248
Monoisotopic: 223.030313849 - Chemical Formula
- C10H9NO3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-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
- 1-naphthalene sulfonic acids and derivatives
- Alternative Parents
- 1-naphthalene sulfonamides / Naphthols and derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Organosulfonamides / Aminosulfonyl compounds / Organooxygen compounds / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 1-naphthalene sulfonamide / 1-naphthalene sulfonic acid or derivatives / 1-naphthol / Aminosulfonyl compound / Aromatic homopolycyclic compound / Hydrocarbon derivative / Naphthalene sulfonamide / Organic nitrogen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5MS1N9V1FR
- CAS number
- Not Available
- InChI Key
- NFVBVKHGDDDCEA-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)
- IUPAC Name
- 5-hydroxynaphthalene-1-sulfonamide
- SMILES
- NS(=O)(=O)C1=C2C=CC=C(O)C2=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 87031
- PubChem Substance
- 99444603
- ChemSpider
- 78505
- BindingDB
- 24628
- ChEMBL
- CHEMBL457047
- ZINC
- ZINC000002242749
- PDBe Ligand
- LZ2
- PDB Entries
- 2vth / 6ttf
Clinical Trials
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 1.55 mg/mL ALOGPS logP 1.25 ALOGPS logP 1.27 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 9.33 Chemaxon pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.39 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 56.65 m3·mol-1 Chemaxon Polarizability 21.22 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 + 1.0 Blood Brain Barrier + 0.845 Caco-2 permeable - 0.5418 P-glycoprotein substrate Non-substrate 0.8283 P-glycoprotein inhibitor I Non-inhibitor 0.9591 P-glycoprotein inhibitor II Non-inhibitor 0.973 Renal organic cation transporter Non-inhibitor 0.8951 CYP450 2C9 substrate Non-substrate 0.7489 CYP450 2D6 substrate Non-substrate 0.8143 CYP450 3A4 substrate Non-substrate 0.6321 CYP450 1A2 substrate Non-inhibitor 0.5525 CYP450 2C9 inhibitor Inhibitor 0.7472 CYP450 2D6 inhibitor Non-inhibitor 0.9362 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Non-inhibitor 0.8966 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7133 Ames test Non AMES toxic 0.7381 Carcinogenicity Non-carcinogens 0.7387 Biodegradation Not ready biodegradable 0.9778 Rat acute toxicity 2.0774 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9406 hERG inhibition (predictor II) Non-inhibitor 0.807
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0603-1940000000-04564c05aa3b07fedfeb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-945d2585ef289ef38a6e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-dbf4654610328ed5e590 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-0090000000-f6cc1a8f9bd65030fcef Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-0890000000-5ee073c6e3e1d36840cf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-1900000000-c60c20f69579f3a4dd37 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004r-9200000000-7e73e286ce7a8fcb8302 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]- 150.7144737 predictedDarkChem Lite v0.1.0 [M-H]- 142.72308 predictedDeepCCS 1.0 (2019) [M+H]+ 151.3111737 predictedDarkChem Lite v0.1.0 [M+H]+ 145.11864 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.8343737 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.03117 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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]
Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52