N-{3-[4-Hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
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Identification
- Generic Name
- N-{3-[4-Hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
- DrugBank Accession Number
- DB07062
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 493.557
Monoisotopic: 493.108974873 - Chemical Formula
- C20H23N5O6S2
- 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
- Sulfanilides / Pyridazinones / Organosulfonamides / Imidolactams / Organic sulfonamides / Vinylogous acids / Pyrroles / Aminosulfonyl compounds / Heteroaromatic compounds / Lactams show 7 more
- Substituents
- 1,2,4-benzothiadiazine-1,1-dioxide / Amidine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Lactam show 19 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
- FTVCONULIKITPZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23)
- IUPAC Name
- N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1H,2H-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-2H-1lambda6,2,4-benzothiadiazin-7-yl}methanesulfonamide
- SMILES
- CC(C)CCN1N2C=CC=C2C(O)=C(C1=O)C1=NC2=C(C=C(NS(C)(=O)=O)C=C2)S(=O)(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937047
- PubChem Substance
- 99443533
- ChemSpider
- 23315737
- BindingDB
- 30410
- ChEMBL
- CHEMBL401974
- ZINC
- ZINC000100035122
- PDBe Ligand
- 3MS
- PDB Entries
- 3co9
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 0.333 mg/mL ALOGPS logP 1.72 ALOGPS logP -0.11 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 5.41 Chemaxon pKa (Strongest Basic) -0.69 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 150.17 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 125.12 m3·mol-1 Chemaxon Polarizability 50.02 Å3 Chemaxon Number of Rings 4 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 + 0.9954 Blood Brain Barrier - 0.8698 Caco-2 permeable + 0.7523 P-glycoprotein substrate Substrate 0.553 P-glycoprotein inhibitor I Non-inhibitor 0.7506 P-glycoprotein inhibitor II Inhibitor 0.9572 Renal organic cation transporter Non-inhibitor 0.7977 CYP450 2C9 substrate Substrate 0.6793 CYP450 2D6 substrate Non-substrate 0.7855 CYP450 3A4 substrate Substrate 0.546 CYP450 1A2 substrate Non-inhibitor 0.7166 CYP450 2C9 inhibitor Non-inhibitor 0.5157 CYP450 2D6 inhibitor Non-inhibitor 0.842 CYP450 2C19 inhibitor Non-inhibitor 0.6912 CYP450 3A4 inhibitor Non-inhibitor 0.5507 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5687 Ames test Non AMES toxic 0.6213 Carcinogenicity Non-carcinogens 0.6165 Biodegradation Not ready biodegradable 0.9773 Rat acute toxicity 2.6124 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9726 hERG inhibition (predictor II) Non-inhibitor 0.5918
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-73450f958d5756d5acec Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-6d1f208666e8078416af Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-c6c8bce407219ecb863e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-2219500000-335d9994441eb2405027 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01rl-0031900000-d9e721a907e7340706c9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-2393300000-49a47392627515fca6b0 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]- 199.81725 predictedDeepCCS 1.0 (2019) [M+H]+ 202.2128 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.12532 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