NAV

2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione

Identification

Generic Name
2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
DrugBank Accession Number
DB07055
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 243.2215
Monoisotopic: 243.075624557
Chemical Formula
C11H9N5O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-lactamaseNot 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 phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isoindoles and derivatives
Sub Class
Isoindolines
Direct Parent
Phthalimides
Alternative Parents
Isoindoles / N-substituted carboxylic acid imides / Benzenoids / Tetrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides
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Substituents
Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Heteroaromatic compound / Hydrocarbon derivative / Isoindole
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DEOJDUHRJBKATO-UHFFFAOYSA-N
InChI
InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)
IUPAC Name
2-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
SMILES
O=C1N(CCC2=NN=NN2)C(=O)C2=CC=CC=C12

References

General References
Not Available
PubChem Compound
1289593
PubChem Substance
99443526
ChemSpider
1081425
ChEMBL
CHEMBL1213406
ZINC
ZINC000004206703
PDBe Ligand
3G3

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 Solubility1.38 mg/mLALOGPS
logP0.36ALOGPS
logP0.21Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)4.42Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area91.84 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity65.11 m3·mol-1Chemaxon
Polarizability23.3 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.991
Caco-2 permeable-0.5195
P-glycoprotein substrateNon-substrate0.6064
P-glycoprotein inhibitor INon-inhibitor0.8493
P-glycoprotein inhibitor IINon-inhibitor0.9053
Renal organic cation transporterNon-inhibitor0.6741
CYP450 2C9 substrateNon-substrate0.8565
CYP450 2D6 substrateNon-substrate0.8345
CYP450 3A4 substrateNon-substrate0.5332
CYP450 1A2 substrateNon-inhibitor0.8596
CYP450 2C9 inhibitorNon-inhibitor0.8332
CYP450 2D6 inhibitorNon-inhibitor0.8344
CYP450 2C19 inhibitorInhibitor0.5991
CYP450 3A4 inhibitorNon-inhibitor0.5175
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7679
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.9024
BiodegradationNot ready biodegradable0.8491
Rat acute toxicity2.3611 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8223
hERG inhibition (predictor II)Non-inhibitor0.8662
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-MSsplash10-03di-4910000000-cc9250f96b2ca335a2ae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-a34614a7012f1d2c1b1d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0960000000-57540252c802a1b2da98
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-d04cf3d2dfb0041c4285
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2900000000-c18c3ab7367ce05919d0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0920000000-7e4ab2eb431f90afe263
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-4900000000-5f898596d2b083f3652b
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]-148.10356
predicted
DeepCCS 1.0 (2019)
[M+H]+150.49913
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.54091
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-lactamase
Kind
Protein
Organism
Escherichia coli
Pharmacological action
Unknown
General Function
Beta-lactamase activity
Specific Function
Not Available
Gene Name
blaCTX-M-9a
Uniprot ID
Q9L5C8
Uniprot Name
Beta-lactamase
Molecular Weight
30951.03 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. [Article]

Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52