6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine
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Identification
- Generic Name
- 6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine
- DrugBank Accession Number
- DB01988
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 457.5689
Monoisotopic: 457.226645889 - Chemical Formula
- C30H27N5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 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 n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- N-arylpiperazines
- Alternative Parents
- Naphthalenes / Dialkylarylamines / Aralkylamines / Aminopyridazines / Pyridines and derivatives / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds show 2 more
- Substituents
- Amine / Aminopyridazine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- N-arylpiperazine, pyrazines, pyridines, naphthalenes (CHEBI:40286)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WFSFNKVFXLIZIY-MHZLTWQESA-N
- InChI
- InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1
- IUPAC Name
- 6-[(3S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
- SMILES
- C([C@H]1CN(CCN1)C1=NN=C(C2=CC3=CC=CC=C3C=C2)C(=C1)C1=CC=NC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369379
- PubChem Substance
- 46506846
- ChemSpider
- 3571958
- ZINC
- ZINC000012501440
- PDBe Ligand
- 6NP
- PDB Entries
- 1yqj
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 0.00157 mg/mL ALOGPS logP 4.75 ALOGPS logP 5.47 Chemaxon logS -5.5 ALOGPS pKa (Strongest Basic) 8.87 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 53.94 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 142.49 m3·mol-1 Chemaxon Polarizability 52.09 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No 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 + 0.9789 Caco-2 permeable - 0.5451 P-glycoprotein substrate Substrate 0.728 P-glycoprotein inhibitor I Inhibitor 0.6673 P-glycoprotein inhibitor II Inhibitor 0.6498 Renal organic cation transporter Inhibitor 0.608 CYP450 2C9 substrate Non-substrate 0.8592 CYP450 2D6 substrate Substrate 0.6243 CYP450 3A4 substrate Non-substrate 0.6038 CYP450 1A2 substrate Inhibitor 0.7976 CYP450 2C9 inhibitor Non-inhibitor 0.8149 CYP450 2D6 inhibitor Non-inhibitor 0.8072 CYP450 2C19 inhibitor Non-inhibitor 0.6076 CYP450 3A4 inhibitor Inhibitor 0.5419 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8566 Ames test Non AMES toxic 0.668 Carcinogenicity Non-carcinogens 0.803 Biodegradation Not ready biodegradable 0.9955 Rat acute toxicity 2.6339 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6866 hERG inhibition (predictor II) Inhibitor 0.8197
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-f0dd0d7d8c592cb628e3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0002900000-904ea4fabeae14673e97 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0101900000-5d932b0734f495e7810e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-62a97bc2510ca7415f48 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-0310900000-aa2f708ed5082b5bf89d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bvj-1429700000-b118eeca0996c57f6b0b 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]- 199.89915 predictedDeepCCS 1.0 (2019) [M+H]+ 202.29471 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.20724 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 14
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
- Gene Name
- MAPK14
- Uniprot ID
- Q16539
- Uniprot Name
- Mitogen-activated protein kinase 14
- Molecular Weight
- 41292.885 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52