NAV

3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

Identification

Generic Name
3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
DrugBank Accession Number
DB07729
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 283.2605
Monoisotopic: 283.086938172
Chemical Formula
C14H10FN5O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Phenyltetrazoles and derivatives / 3-halobenzoic acids and derivatives / Benzamides / Benzoyl derivatives / Fluorobenzenes / Aryl fluorides / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds
show 5 more
Substituents
3-halobenzoic acid or derivatives / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzamide / Benzanilide / Benzoic acid or derivatives / Benzoyl
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GAKOBKPDJJGRIL-UHFFFAOYSA-N
InChI
InChI=1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)
IUPAC Name
3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide
SMILES
FC1=CC(=CC=C1)C(=O)NC1=CC=CC(=C1)C1=NN=NN1

References

General References
Not Available
PubChem Compound
6470990
PubChem Substance
99444200
ChemSpider
4973218
ChEMBL
CHEMBL1213447
ZINC
ZINC000006742509
PDBe Ligand
F13

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 Solubility0.0844 mg/mLALOGPS
logP1.94ALOGPS
logP2.49Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.28Chemaxon
pKa (Strongest Basic)-0.92Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.56 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity89.17 m3·mol-1Chemaxon
Polarizability27.24 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+0.992
Caco-2 permeable+0.5116
P-glycoprotein substrateNon-substrate0.7901
P-glycoprotein inhibitor INon-inhibitor0.7714
P-glycoprotein inhibitor IINon-inhibitor0.8869
Renal organic cation transporterNon-inhibitor0.8697
CYP450 2C9 substrateNon-substrate0.8593
CYP450 2D6 substrateNon-substrate0.8735
CYP450 3A4 substrateNon-substrate0.5976
CYP450 1A2 substrateNon-inhibitor0.6558
CYP450 2C9 inhibitorInhibitor0.5247
CYP450 2D6 inhibitorNon-inhibitor0.8952
CYP450 2C19 inhibitorNon-inhibitor0.595
CYP450 3A4 inhibitorNon-inhibitor0.8586
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9015
Ames testNon AMES toxic0.5331
CarcinogenicityNon-carcinogens0.688
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4674 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9817
hERG inhibition (predictor II)Non-inhibitor0.7589
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-MSsplash10-00di-6980000000-8baf6a871923045140d8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-b83430b3d866ef389d00
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-0890000000-66615135ff4513d7a190
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-ed8ff24d47fb6e6c9edf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0490000000-689d0f2d898285ca2276
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-4590000000-aacc213082bff4724112
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-3900000000-b3497b7f17a1ca89480b
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]-161.22964
predicted
DeepCCS 1.0 (2019)
[M+H]+163.58765
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.68079
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 21:25 / Updated at June 12, 2020 16:52