2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride

Identification

Name
2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride
Accession Number
DB01897
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 466.495
Monoisotopic: 466.108618481
Chemical Formula
C24H16N7O2S
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHematopoietic prostaglandin D synthaseNot AvailableHumans
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
Medicalerrors
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Phthalazinones
Alternative Parents
Benzothiazoles / Styrenes / Imidolactams / Thiazoles / Tetrazolines / Heteroaromatic compounds / Azo compounds / Amidrazones / Azacyclic compounds / Amidines
show 5 more
Substituents
1,3-benzothiazole / Amidine / Aromatic heteropolycyclic compound / Azacycle / Azo compound / Azole / Benzenoid / Carboxylic acid amidrazone / Carboxylic acid derivative / Heteroaromatic compound
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
benzothiazoles, tetrazoles, phthalazines (CHEBI:44479)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BEIGFKLRGRRJJA-JLHYYAGUSA-O
InChI
InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+
IUPAC Name
3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-3H-1,2λ⁵,3,4-tetrazol-2-ylium
SMILES
O=C1NNC(=O)C2=CC(=CC=C12)[N+]1=NC(\C=C\C2=CC=CC=C2)=NN1C1=NC2=C(S1)C=CC=C2

References

General References
Not Available
PubChem Compound
6105620
PubChem Substance
46505173
ChemSpider
4484145
ZINC
ZINC000012501326
PDBe Ligand
O16
PDB Entries
1v40

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 Solubility0.00281 mg/mLALOGPS
logP1.76ALOGPS
logP2.28ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)10.01ChemAxon
pKa (Strongest Basic)-0.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.68 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity151.03 m3·mol-1ChemAxon
Polarizability48.48 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9754
Blood Brain Barrier+0.9453
Caco-2 permeable-0.5273
P-glycoprotein substrateNon-substrate0.7051
P-glycoprotein inhibitor INon-inhibitor0.7482
P-glycoprotein inhibitor IINon-inhibitor0.8785
Renal organic cation transporterNon-inhibitor0.9115
CYP450 2C9 substrateNon-substrate0.7061
CYP450 2D6 substrateNon-substrate0.8314
CYP450 3A4 substrateNon-substrate0.5384
CYP450 1A2 substrateNon-inhibitor0.6444
CYP450 2C9 inhibitorNon-inhibitor0.5325
CYP450 2D6 inhibitorNon-inhibitor0.8515
CYP450 2C19 inhibitorNon-inhibitor0.5678
CYP450 3A4 inhibitorNon-inhibitor0.8485
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6567
Ames testAMES toxic0.5344
CarcinogenicityNon-carcinogens0.8698
BiodegradationNot ready biodegradable0.9852
Rat acute toxicity2.5322 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8954
hERG inhibition (predictor II)Non-inhibitor0.7142
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

Targets

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein homodimerization activity
Specific Function
Bifunctional enzyme which catalyzes both the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation, and the con...
Gene Name
HPGDS
Uniprot ID
O60760
Uniprot Name
Hematopoietic prostaglandin D synthase
Molecular Weight
23343.65 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52