NAV

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

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
Similar Structures
Weight
Average: 493.557
Monoisotopic: 493.108974873
Chemical Formula
C20H23N5O6S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot AvailableHepatitis 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
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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
PubChem Compound
46937047
PubChem Substance
99443533
ChemSpider
23315737
BindingDB
30410
ChEMBL
CHEMBL401974
ZINC
ZINC000100035122
PDBe Ligand
3MS
PDB Entries
3co9

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.333 mg/mLALOGPS
logP1.72ALOGPS
logP-0.11Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)5.41Chemaxon
pKa (Strongest Basic)-0.69Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area150.17 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity125.12 m3·mol-1Chemaxon
Polarizability50.02 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9954
Blood Brain Barrier-0.8698
Caco-2 permeable+0.7523
P-glycoprotein substrateSubstrate0.553
P-glycoprotein inhibitor INon-inhibitor0.7506
P-glycoprotein inhibitor IIInhibitor0.9572
Renal organic cation transporterNon-inhibitor0.7977
CYP450 2C9 substrateSubstrate0.6793
CYP450 2D6 substrateNon-substrate0.7855
CYP450 3A4 substrateSubstrate0.546
CYP450 1A2 substrateNon-inhibitor0.7166
CYP450 2C9 inhibitorNon-inhibitor0.5157
CYP450 2D6 inhibitorNon-inhibitor0.842
CYP450 2C19 inhibitorNon-inhibitor0.6912
CYP450 3A4 inhibitorNon-inhibitor0.5507
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5687
Ames testNon AMES toxic0.6213
CarcinogenicityNon-carcinogens0.6165
BiodegradationNot ready biodegradable0.9773
Rat acute toxicity2.6124 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9726
hERG inhibition (predictor II)Non-inhibitor0.5918
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-73450f958d5756d5acec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-6d1f208666e8078416af
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-c6c8bce407219ecb863e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-2219500000-335d9994441eb2405027
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01rl-0031900000-d9e721a907e7340706c9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-2393300000-49a47392627515fca6b0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.81725
predicted
DeepCCS 1.0 (2019)
[M+H]+202.2128
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.12532
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Genome 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
  1. 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