N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine
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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
- Weight
- Average: 334.203
Monoisotopic: 333.054800855 - Chemical Formula
- C15H13Cl2N5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase TEM Not Available Escherichia coli UBeta-lactamase TEM Not Available Salmonella 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
- 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 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
- External Links
- PubChem Compound
- 447980
- PubChem Substance
- 46509179
- ChemSpider
- 394922
- BindingDB
- 50154215
- ChEMBL
- CHEMBL186174
- ZINC
- ZINC000006535578
- PDBe Ligand
- CBT
- PDB Entries
- 1pzo
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 0.0563 mg/mL ALOGPS logP 4.26 ALOGPS logP 5.08 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 6.95 Chemaxon pKa (Strongest Basic) -0.82 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.7 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 91.22 m3·mol-1 Chemaxon Polarizability 32.79 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9921 Blood Brain Barrier + 0.9398 Caco-2 permeable + 0.5723 P-glycoprotein substrate Non-substrate 0.6097 P-glycoprotein inhibitor I Non-inhibitor 0.9249 P-glycoprotein inhibitor II Non-inhibitor 0.7555 Renal organic cation transporter Inhibitor 0.633 CYP450 2C9 substrate Non-substrate 0.8551 CYP450 2D6 substrate Non-substrate 0.8422 CYP450 3A4 substrate Non-substrate 0.6003 CYP450 1A2 substrate Inhibitor 0.6488 CYP450 2C9 inhibitor Non-inhibitor 0.5423 CYP450 2D6 inhibitor Non-inhibitor 0.8268 CYP450 2C19 inhibitor Inhibitor 0.6962 CYP450 3A4 inhibitor Inhibitor 0.5141 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.943 Ames test AMES toxic 0.521 Carcinogenicity Non-carcinogens 0.7501 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4618 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.7599 hERG inhibition (predictor II) Non-inhibitor 0.6456
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-1920000000-c59fcb7195a632ac5f0d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-6c4f2a3d746b075ba06e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-0059000000-2b9fd274551bd8e86bd0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-8a80e9f86dee1a7cebb9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0api-9070000000-51a7e1bbd827fc407581 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0792000000-a0950da6994598a8c9f6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-09492db07b521af6dff3 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]- 171.61116 predictedDeepCCS 1.0 (2019) [M+H]+ 173.96916 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.17342 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-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
- 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]
2. DetailsBeta-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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52