NAV

N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine

Identification

Generic Name
N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine
DrugBank Accession Number
DB04037
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 334.203
Monoisotopic: 333.054800855
Chemical Formula
C15H13Cl2N5
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-lactamase TEMNot AvailableEscherichia coli
UBeta-lactamase TEMNot AvailableSalmonella typhi
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 dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Dialkylarylamines
Alternative Parents
Benzylamines / Chlorobenzenes / Aryl chlorides / Tetrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Benzylamine / Chlorobenzene / Dialkylarylamine / Halobenzene
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UOUXILZUBDIWQU-UHFFFAOYSA-N
InChI
InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)
IUPAC Name
N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine
SMILES
ClC1=CC=C(CN(CC2=CC=C(Cl)C=C2)C2=NNN=N2)C=C1

References

General References
Not Available
PubChem Compound
447980
PubChem Substance
46509179
ChemSpider
394922
BindingDB
50154215
ChEMBL
CHEMBL186174
ZINC
ZINC000006535578
PDBe Ligand
CBT
PDB Entries
1pzo

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 Solubility0.0563 mg/mLALOGPS
logP4.26ALOGPS
logP5.08Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.95Chemaxon
pKa (Strongest Basic)-0.82Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area57.7 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity91.22 m3·mol-1Chemaxon
Polarizability32.79 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9921
Blood Brain Barrier+0.9398
Caco-2 permeable+0.5723
P-glycoprotein substrateNon-substrate0.6097
P-glycoprotein inhibitor INon-inhibitor0.9249
P-glycoprotein inhibitor IINon-inhibitor0.7555
Renal organic cation transporterInhibitor0.633
CYP450 2C9 substrateNon-substrate0.8551
CYP450 2D6 substrateNon-substrate0.8422
CYP450 3A4 substrateNon-substrate0.6003
CYP450 1A2 substrateInhibitor0.6488
CYP450 2C9 inhibitorNon-inhibitor0.5423
CYP450 2D6 inhibitorNon-inhibitor0.8268
CYP450 2C19 inhibitorInhibitor0.6962
CYP450 3A4 inhibitorInhibitor0.5141
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.943
Ames testAMES toxic0.521
CarcinogenicityNon-carcinogens0.7501
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4618 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7599
hERG inhibition (predictor II)Non-inhibitor0.6456
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-MSsplash10-004i-1920000000-c59fcb7195a632ac5f0d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-6c4f2a3d746b075ba06e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-0059000000-2b9fd274551bd8e86bd0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-8a80e9f86dee1a7cebb9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0api-9070000000-51a7e1bbd827fc407581
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0792000000-a0950da6994598a8c9f6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-09492db07b521af6dff3
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]-171.61116
predicted
DeepCCS 1.0 (2019)
[M+H]+173.96916
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.17342
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-lactamase TEM
Kind
Protein
Organism
Escherichia coli
Pharmacological action
Unknown
General Function
TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta-lactamase inhibitors.
Specific Function
Beta-lactamase activity
Gene Name
bla
Uniprot ID
P62593
Uniprot Name
Beta-lactamase TEM
Molecular Weight
31514.865 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]
Details2. Beta-lactamase TEM
Kind
Protein
Organism
Salmonella typhi
Pharmacological action
Unknown
General Function
Beta-lactamase activity
Specific Function
TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalos...
Gene Name
bla
Uniprot ID
P62594
Uniprot Name
Beta-lactamase TEM
Molecular Weight
31514.865 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52