2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride
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Identification
- Generic Name
- 2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride
- DrugBank Accession Number
- DB01897
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 466.495
Monoisotopic: 466.108618481 - Chemical Formula
- C24H16N7O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHematopoietic prostaglandin D synthase Not Available Humans - 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 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)
- Affected organisms
- Not Available
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-[(1E)-2-phenylethenyl]-3H-1,2lambda5,3,4-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
- External Links
- PubChem Compound
- 6105620
- PubChem Substance
- 46505173
- ChemSpider
- 4484145
- ZINC
- ZINC000012501326
- PDBe Ligand
- O16
- PDB Entries
- 1v40
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 0.00281 mg/mL ALOGPS logP 1.76 ALOGPS logP 2.28 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 4.9 Chemaxon pKa (Strongest Basic) -0.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 105.68 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 151.03 m3·mol-1 Chemaxon Polarizability 48.48 Å3 Chemaxon Number of Rings 6 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 + 0.9754 Blood Brain Barrier + 0.9453 Caco-2 permeable - 0.5273 P-glycoprotein substrate Non-substrate 0.7051 P-glycoprotein inhibitor I Non-inhibitor 0.7482 P-glycoprotein inhibitor II Non-inhibitor 0.8785 Renal organic cation transporter Non-inhibitor 0.9115 CYP450 2C9 substrate Non-substrate 0.7061 CYP450 2D6 substrate Non-substrate 0.8314 CYP450 3A4 substrate Non-substrate 0.5384 CYP450 1A2 substrate Non-inhibitor 0.6444 CYP450 2C9 inhibitor Non-inhibitor 0.5325 CYP450 2D6 inhibitor Non-inhibitor 0.8515 CYP450 2C19 inhibitor Non-inhibitor 0.5678 CYP450 3A4 inhibitor Non-inhibitor 0.8485 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6567 Ames test AMES toxic 0.5344 Carcinogenicity Non-carcinogens 0.8698 Biodegradation Not ready biodegradable 0.9852 Rat acute toxicity 2.5322 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8954 hERG inhibition (predictor II) Non-inhibitor 0.7142
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 200.40312 predictedDeepCCS 1.0 (2019) [M+H]+ 202.79869 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.71121 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHematopoietic prostaglandin D synthase
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52