N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide
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Identification
- Generic Name
- N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide
- DrugBank Accession Number
- DB04513
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 340.868
Monoisotopic: 340.101226323 - Chemical Formula
- C16H21ClN2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCalmodulin Not Available Humans UTroponin C, slow skeletal and cardiac muscles Not Available Humans UTroponin I, cardiac muscle 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.
Drug Interaction Integrate drug-drug
interactions in your softwareIloprost Iloprost may increase the hypotensive activities of N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide. Isosorbide mononitrate N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide may increase the vasodilatory activities of Isosorbide mononitrate. Patent Blue The therapeutic efficacy of N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide can be decreased when used in combination with Patent Blue. - Food Interactions
- Not Available
Categories
- Drug Categories
- 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 / Chloronaphthalenes / Organosulfonamides / Aryl chlorides / Aminosulfonyl compounds / Organopnictogen compounds / Organochlorides / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 1-naphthalene sulfonamide / 1-naphthalene sulfonic acid or derivatives / Amine / Aminosulfonyl compound / Aromatic homopolycyclic compound / Aryl chloride / Aryl halide / Chloronaphthalene / Hydrocarbon derivative / Naphthalene sulfonamide
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IDEHCMNLNCJQST-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
- IUPAC Name
- N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide
- SMILES
- NCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5681
- PubChem Substance
- 46506532
- ChemSpider
- 5479
- BindingDB
- 50111446
- ChEMBL
- CHEMBL41631
- ZINC
- ZINC000001649496
- PDBe Ligand
- WW7
- PDB Entries
- 1mux / 2kfx / 2krd / 6mv3
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 0.00172 mg/mL ALOGPS logP 2.49 ALOGPS logP 2.45 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 9.72 Chemaxon pKa (Strongest Basic) 10.38 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.19 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 91.03 m3·mol-1 Chemaxon Polarizability 36.12 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 + 0.919 Caco-2 permeable - 0.6341 P-glycoprotein substrate Non-substrate 0.6029 P-glycoprotein inhibitor I Non-inhibitor 0.8692 P-glycoprotein inhibitor II Non-inhibitor 0.8383 Renal organic cation transporter Non-inhibitor 0.6567 CYP450 2C9 substrate Non-substrate 0.7941 CYP450 2D6 substrate Non-substrate 0.8113 CYP450 3A4 substrate Non-substrate 0.5902 CYP450 1A2 substrate Inhibitor 0.9106 CYP450 2C9 inhibitor Inhibitor 0.8948 CYP450 2D6 inhibitor Inhibitor 0.8931 CYP450 2C19 inhibitor Inhibitor 0.8994 CYP450 3A4 inhibitor Inhibitor 0.796 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8558 Ames test Non AMES toxic 0.6788 Carcinogenicity Non-carcinogens 0.8076 Biodegradation Not ready biodegradable 0.9964 Rat acute toxicity 2.3994 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6281 hERG inhibition (predictor II) Non-inhibitor 0.5848
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9130000000-9cb4f6fbe3b21d97885a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-99592118c1ef9deed92f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9004000000-3fa74326acf39b9af7f3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-5339000000-8d05fae93f598fca5b94 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-e26cd876ad1b63d0d5a0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-c066e86baee8c765f586 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-4930000000-07132c0b4a0c8883834b 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]- 170.5856 predictedDeepCCS 1.0 (2019) [M+H]+ 172.9436 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.03676 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCalmodulin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Titin binding
- Specific Function
- Calmodulin mediates the control of a large number of enzymes, ion channels, aquaporins and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number...
- Gene Name
- CALM1
- Uniprot ID
- P0DP23
- Uniprot Name
- Calmodulin
- Molecular Weight
- 16837.47 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Troponin t binding
- Specific Function
- Troponin is the central regulatory protein of striated muscle contraction. Tn consists of three components: Tn-I which is the inhibitor of actomyosin ATPase, Tn-T which contains the binding site fo...
- Gene Name
- TNNC1
- Uniprot ID
- P63316
- Uniprot Name
- Troponin C, slow skeletal and cardiac muscles
- Molecular Weight
- 18402.36 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]
3. DetailsTroponin I, cardiac muscle
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Troponin t binding
- Specific Function
- Troponin I is the inhibitory subunit of troponin, the thin filament regulatory complex which confers calcium-sensitivity to striated muscle actomyosin ATPase activity.
- Gene Name
- TNNI3
- Uniprot ID
- P19429
- Uniprot Name
- Troponin I, cardiac muscle
- Molecular Weight
- 24007.255 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52