5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
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Identification
- Generic Name
- 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
- DrugBank Accession Number
- DB06974
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 468.525
Monoisotopic: 468.146740588 - Chemical Formula
- C23H24N4O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available Hepatitis C virus genotype 1b (isolate BK) - 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 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thiadiazines
- Sub Class
- Benzothiadiazines
- Direct Parent
- 1,2,4-benzothiadiazine-1,1-dioxides
- Alternative Parents
- Phenylpyridazines / Anisoles / Alkyl aryl ethers / Pyridazinones / Benzene and substituted derivatives / Imidolactams / Heteroaromatic compounds / Vinylogous acids / Organosulfonic acids and derivatives / Lactams show 6 more
- Substituents
- 1,2,4-benzothiadiazine-1,1-dioxide / Alkyl aryl ether / Amidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HTTWNUWLEOXVKB-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)
- IUPAC Name
- 3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl]-7-methoxy-2H-1lambda6,2,4-benzothiadiazine-1,1-dione
- SMILES
- COC1=CC=C2N=C(NS(=O)(=O)C2=C1)C1=C(O)C(=NN(CCC(C)C)C1=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44143696
- PubChem Substance
- 99443445
- ChemSpider
- 23322341
- BindingDB
- 30545
- ChEMBL
- CHEMBL255134
- ZINC
- ZINC000029128056
- PDBe Ligand
- 2PD
- PDB Entries
- 3bsc
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 0.0237 mg/mL ALOGPS logP 2.74 ALOGPS logP 3.13 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 7.01 Chemaxon pKa (Strongest Basic) -0.81 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 120.66 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 126.35 m3·mol-1 Chemaxon Polarizability 49.19 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9921 Blood Brain Barrier - 0.8069 Caco-2 permeable + 0.6928 P-glycoprotein substrate Substrate 0.6598 P-glycoprotein inhibitor I Non-inhibitor 0.6011 P-glycoprotein inhibitor II Inhibitor 0.9445 Renal organic cation transporter Non-inhibitor 0.7888 CYP450 2C9 substrate Substrate 0.6199 CYP450 2D6 substrate Non-substrate 0.7858 CYP450 3A4 substrate Substrate 0.5483 CYP450 1A2 substrate Non-inhibitor 0.7095 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.8559 CYP450 2C19 inhibitor Non-inhibitor 0.6774 CYP450 3A4 inhibitor Non-inhibitor 0.6102 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5721 Ames test Non AMES toxic 0.5981 Carcinogenicity Non-carcinogens 0.6465 Biodegradation Not ready biodegradable 0.9903 Rat acute toxicity 2.5409 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9811 hERG inhibition (predictor II) Non-inhibitor 0.539
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-841e53c4554a1b60a38f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-be5692881205221ada56 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fri-1132900000-6d654090e8d3d9b6bc34 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0001900000-9d667ddf81dbd746cb99 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-2934800000-adeac0c9d7008b679767 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-5745900000-54cc8aaaad2c2115ca1e 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]- 203.0496 predictedDeepCCS 1.0 (2019) [M+H]+ 205.44518 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.3577 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Hepatitis C virus genotype 1b (isolate BK)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26663
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327190.435 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 21:18 / Updated at June 12, 2020 16:52