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

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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
Accession Number
DB07062
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 493.557
Monoisotopic: 493.108974873
Chemical Formula
C20H23N5O6S2
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-1λ⁶,2,4-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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
46937047
PubChem Substance
99443533
ChemSpider
23315737
BindingDB
30410
ChEMBL
CHEMBL401974
HET
3MS
PDB Entries
3co9

Clinical Trials

Clinical Trials
Not Available

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)6.82ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Sulfanilide / Pyridazinone / Pyridazine / Organic sulfonic acid amide / Organosulfonic acid amide / Benzenoid / Imidolactam / Pyrrole / Organic sulfonic acid or derivatives
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on September 02, 2019 18:30