5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one

Identification

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Name
5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
Accession Number
DB06974
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: 468.525
Monoisotopic: 468.146740588
Chemical Formula
C23H24N4O5S
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-1λ⁶,2,4-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot Available
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
44143696
PubChem Substance
99443445
ChemSpider
23322341
BindingDB
30545
ChEMBL
CHEMBL255134
HET
2PD
PDB Entries
3bsc

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 Solubility0.0237 mg/mLALOGPS
logP2.74ALOGPS
logP3.13ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)6.28ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.66 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity126.35 m3·mol-1ChemAxon
Polarizability49.19 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9921
Blood Brain Barrier-0.8069
Caco-2 permeable+0.6928
P-glycoprotein substrateSubstrate0.6598
P-glycoprotein inhibitor INon-inhibitor0.6011
P-glycoprotein inhibitor IIInhibitor0.9445
Renal organic cation transporterNon-inhibitor0.7888
CYP450 2C9 substrateSubstrate0.6199
CYP450 2D6 substrateNon-substrate0.7858
CYP450 3A4 substrateSubstrate0.5483
CYP450 1A2 substrateNon-inhibitor0.7095
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.8559
CYP450 2C19 inhibitorNon-inhibitor0.6774
CYP450 3A4 inhibitorNon-inhibitor0.6102
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5721
Ames testNon AMES toxic0.5981
CarcinogenicityNon-carcinogens0.6465
BiodegradationNot ready biodegradable0.9903
Rat acute toxicity2.5409 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9811
hERG inhibition (predictor II)Non-inhibitor0.539
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
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 / Phenylpyridazine / Anisole / Alkyl aryl ether / Pyridazinone / Monocyclic benzene moiety / Pyridazine / Benzenoid / Imidolactam / Organic sulfonic acid or derivatives
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Not Available
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 June 04, 2019 06:32