[4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone
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Identification
- Generic Name
- [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone
- DrugBank Accession Number
- DB01836
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 499.025
Monoisotopic: 498.149239147 - Chemical Formula
- C25H27ClN4O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-1 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 2-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 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 sulfonic acids and derivatives
- Alternative Parents
- 2-naphthalene sulfonamides / Chloronaphthalenes / Piperidinecarboxamides / Dialkylarylamines / Aminopyridines and derivatives / Piperazines / Organosulfonamides / Aryl chlorides / Tertiary carboxylic acid amides / Sulfonyls show 8 more
- Substituents
- 1,4-diazinane / 2-naphthalene sulfonamide / 2-naphthalene sulfonic acid or derivatives / Amine / Amino acid or derivatives / Aminopyridine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle show 29 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- N-acylpiperidine, organochlorine compound, N-carbonylpiperazine, pyridylpiperidine (CHEBI:47759)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZLAKCKVFSRSENR-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2
- IUPAC Name
- 1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[1-(pyridin-4-yl)piperidine-4-carbonyl]piperazine
- SMILES
- ClC1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)C1=CC=NC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446399
- PubChem Substance
- 46507292
- ChemSpider
- 393768
- BindingDB
- 50372527
- ChEMBL
- CHEMBL270527
- ZINC
- ZINC000003581069
- PDBe Ligand
- ZEN
- PDB Entries
- 1j17 / 1ql7 / 1ql8 / 1ql9 / 1v2k
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 0.0343 mg/mL ALOGPS logP 2.97 ALOGPS logP 2.85 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 8.72 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 73.82 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 133.65 m3·mol-1 Chemaxon Polarizability 51.65 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 + 0.9136 Caco-2 permeable - 0.6227 P-glycoprotein substrate Non-substrate 0.5293 P-glycoprotein inhibitor I Inhibitor 0.5362 P-glycoprotein inhibitor II Inhibitor 0.5263 Renal organic cation transporter Non-inhibitor 0.6298 CYP450 2C9 substrate Non-substrate 0.748 CYP450 2D6 substrate Non-substrate 0.7447 CYP450 3A4 substrate Substrate 0.5448 CYP450 1A2 substrate Inhibitor 0.5342 CYP450 2C9 inhibitor Inhibitor 0.8539 CYP450 2D6 inhibitor Non-inhibitor 0.8457 CYP450 2C19 inhibitor Inhibitor 0.9231 CYP450 3A4 inhibitor Inhibitor 0.711 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9415 Ames test Non AMES toxic 0.6488 Carcinogenicity Non-carcinogens 0.7747 Biodegradation Not ready biodegradable 0.9918 Rat acute toxicity 2.4481 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9099 hERG inhibition (predictor II) Inhibitor 0.5371
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-cc02f8ebf01349df3eae Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000t-4000900000-a6e89fa09526708f60f5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0010900000-d12f942c8974be8a1a58 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000100000-6abf7f22d8cbefd3629f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9012200000-20cfe5e867db3d46849d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052n-0841900000-fd7aae5721dbca695c3d 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]- 206.18373 predictedDeepCCS 1.0 (2019) [M+H]+ 208.5793 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.49184 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrypsin-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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