2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione
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Identification
- Generic Name
- 2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione
- DrugBank Accession Number
- DB03421
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 266.2946
Monoisotopic: 266.105527702 - Chemical Formula
- C16H14N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeat-labile enterotoxin B chain Not Available Escherichia coli - 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
- Pyridazinones / Benzene and substituted derivatives / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JSSVIGGKHIJEHO-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)
- IUPAC Name
- 2-(2-phenylethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione
- SMILES
- O=C1NN(CCC2=CC=CC=C2)C(=O)C2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PDB Entries
- 1eef
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 0.0337 mg/mL ALOGPS logP 1.99 ALOGPS logP 2.35 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 8.68 Chemaxon pKa (Strongest Basic) -4.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.41 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 76.88 m3·mol-1 Chemaxon Polarizability 28.22 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9949 Blood Brain Barrier + 0.9915 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.5873 P-glycoprotein inhibitor I Inhibitor 0.5 P-glycoprotein inhibitor II Non-inhibitor 0.7013 Renal organic cation transporter Non-inhibitor 0.6554 CYP450 2C9 substrate Non-substrate 0.8111 CYP450 2D6 substrate Non-substrate 0.7046 CYP450 3A4 substrate Substrate 0.5942 CYP450 1A2 substrate Inhibitor 0.6827 CYP450 2C9 inhibitor Inhibitor 0.5913 CYP450 2D6 inhibitor Non-inhibitor 0.7575 CYP450 2C19 inhibitor Inhibitor 0.5976 CYP450 3A4 inhibitor Non-inhibitor 0.7046 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6307 Ames test Non AMES toxic 0.7708 Carcinogenicity Non-carcinogens 0.9321 Biodegradation Not ready biodegradable 0.9769 Rat acute toxicity 2.2157 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8389 hERG inhibition (predictor II) Non-inhibitor 0.5783
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4l-1930000000-81b199a57cce372fd032 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0aor-0940000000-db1ada9f3819c590913c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03xr-0980000000-c7b8f2e3594e395c57fa Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1900000000-a97581360b864043c71f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-0900000000-a9f97d2126db48054f6b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9200000000-f751441e3925b6062daa Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-7910000000-d5b84337277b22e2a34a 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]- 159.01674 predictedDeepCCS 1.0 (2019) [M+H]+ 161.37476 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.46791 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHeat-labile enterotoxin B chain
- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- The biological activity of the toxin is produced by the A chain, which activates intracellular adenyl cyclase.
- Gene Name
- eltB
- Uniprot ID
- P32890
- Uniprot Name
- Heat-labile enterotoxin B chain
- Molecular Weight
- 14133.255 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52