3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE
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Identification
- Generic Name
- 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE
- DrugBank Accession Number
- DB08017
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 284.3562
Monoisotopic: 284.163711282 - Chemical Formula
- C16H20N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available HRV-14 UGenome polyprotein Not Available HRV-1A - 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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- Phenylpiperazines
- Alternative Parents
- N-arylpiperazines / Dialkylarylamines / Aniline and substituted anilines / Aminotoluenes / Aminopyridazines / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds show 1 more
- Substituents
- Alkyl aryl ether / Amine / Aminopyridazine / Aminotoluene / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Ether show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- N-arylpiperazine, pyridazines (CHEBI:43659)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- HK76HE61AQ
- CAS number
- Not Available
- InChI Key
- DDOAUTHWSCUHQA-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3
- IUPAC Name
- 3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine
- SMILES
- COC1=NN=C(C=C1)N1CCN(CC1)C1=CC(C)=CC=C1
References
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 0.488 mg/mL ALOGPS logP 2.91 ALOGPS logP 3.17 Chemaxon logS -2.8 ALOGPS pKa (Strongest Basic) 3.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 41.49 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 86.87 m3·mol-1 Chemaxon Polarizability 31.96 Å3 Chemaxon Number of Rings 3 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 + 0.9924 Caco-2 permeable + 0.52 P-glycoprotein substrate Substrate 0.6473 P-glycoprotein inhibitor I Non-inhibitor 0.6314 P-glycoprotein inhibitor II Non-inhibitor 0.8758 Renal organic cation transporter Inhibitor 0.5115 CYP450 2C9 substrate Non-substrate 0.8356 CYP450 2D6 substrate Non-substrate 0.6365 CYP450 3A4 substrate Substrate 0.6872 CYP450 1A2 substrate Inhibitor 0.558 CYP450 2C9 inhibitor Non-inhibitor 0.5989 CYP450 2D6 inhibitor Non-inhibitor 0.9216 CYP450 2C19 inhibitor Non-inhibitor 0.5228 CYP450 3A4 inhibitor Non-inhibitor 0.8213 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7064 Ames test Non AMES toxic 0.6136 Carcinogenicity Non-carcinogens 0.8745 Biodegradation Not ready biodegradable 0.9963 Rat acute toxicity 2.5088 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6181 hERG inhibition (predictor II) Inhibitor 0.6883
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-a5bdc18d78d8b44cf8f1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-0090000000-57eb658e65f56b1d2d41 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0190000000-db70da9c9f26d0ad2b7a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-90b3555552f631aae5b8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fg9-0930000000-d45603c9c1c1fa8168a3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-0950000000-34e5d4e035ad25cb467d 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]- 187.9622936 predictedDarkChem Lite v0.1.0 [M-H]- 167.47716 predictedDeepCCS 1.0 (2019) [M+H]+ 187.4792936 predictedDarkChem Lite v0.1.0 [M+H]+ 169.83514 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.1612936 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.9283 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- HRV-14
- Pharmacological action
- Unknown
- General Function
- Capsid protein VP1 Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3. The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and enclosing the viral positive strand RNA genome (By similarity). Capsid protein VP1 mainly forms the vertices of the capsid. Capsid protein VP1 interacts with host ICAM1 to provide virion attachment to target host cells (PubMed:10562537). This attachment induces virion internalization (By similarity). Tyrosine kinases are probably involved in the entry process. After binding to its receptor, the capsid undergoes conformational changes (By similarity). Capsid protein VP1 N-terminus (that contains an amphipathic alpha-helix) and capsid protein VP4 are externalized (Probable). Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm (PubMed:28696310). After genome has been released, the channel shrinks.
- Specific Function
- ATP binding
- Gene Name
- Not Available
- Uniprot ID
- P03303
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 242989.38 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]
2. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- HRV-1A
- Pharmacological action
- Unknown
- General Function
- Capsid protein VP1 Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3 (By similarity). The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and enclosing the viral positive strand RNA genome (By similarity). Capsid protein VP1 mainly forms the vertices of the capsid (By similarity). Capsid protein VP1 interacts with host cell receptor to provide virion attachment to target host cells (By similarity). This attachment induces virion internalization (By similarity). Tyrosine kinases are probably involved in the entry process (By similarity). After binding to its receptor, the capsid undergoes conformational changes (By similarity). Capsid protein VP1 N-terminus (that contains an amphipathic alpha-helix) and capsid protein VP4 are externalized (By similarity). Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm (By similarity).
- Specific Function
- ATP binding
- Gene Name
- Not Available
- Uniprot ID
- P23008
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- Not Available
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 21:27 / Updated at June 12, 2020 16:52