NAV

2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione

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
3D
Similar Structures
Weight
Average: 266.2946
Monoisotopic: 266.105527702
Chemical Formula
C16H14N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHeat-labile enterotoxin B chainNot AvailableEscherichia 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
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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
PubChem Compound
1584
PubChem Substance
46505922
ChemSpider
1527
PDBe Ligand
I06
PDB Entries
1eef

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 Solubility0.0337 mg/mLALOGPS
logP1.99ALOGPS
logP2.35Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.68Chemaxon
pKa (Strongest Basic)-4.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.41 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity76.88 m3·mol-1Chemaxon
Polarizability28.22 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9949
Blood Brain Barrier+0.9915
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.5873
P-glycoprotein inhibitor IInhibitor0.5
P-glycoprotein inhibitor IINon-inhibitor0.7013
Renal organic cation transporterNon-inhibitor0.6554
CYP450 2C9 substrateNon-substrate0.8111
CYP450 2D6 substrateNon-substrate0.7046
CYP450 3A4 substrateSubstrate0.5942
CYP450 1A2 substrateInhibitor0.6827
CYP450 2C9 inhibitorInhibitor0.5913
CYP450 2D6 inhibitorNon-inhibitor0.7575
CYP450 2C19 inhibitorInhibitor0.5976
CYP450 3A4 inhibitorNon-inhibitor0.7046
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6307
Ames testNon AMES toxic0.7708
CarcinogenicityNon-carcinogens0.9321
BiodegradationNot ready biodegradable0.9769
Rat acute toxicity2.2157 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8389
hERG inhibition (predictor II)Non-inhibitor0.5783
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4l-1930000000-81b199a57cce372fd032
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-0940000000-db1ada9f3819c590913c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-0980000000-c7b8f2e3594e395c57fa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-a97581360b864043c71f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0900000000-a9f97d2126db48054f6b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-f751441e3925b6062daa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-7910000000-d5b84337277b22e2a34a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.01674
predicted
DeepCCS 1.0 (2019)
[M+H]+161.37476
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.46791
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Heat-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  3. 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