3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile

Identification

Name
3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile
Accession Number
DB04430  (EXPT01502)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 303.3213
Monoisotopic: 303.123243451
Chemical Formula
C16H13N7
InChI Key
FLPLCJJGNZGOAW-QXMHVHEDSA-N
InChI
InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-
IUPAC Name
(2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile
SMILES
N#C\C(=C\NC1=CC=C(NC2=CC=CC=C2)C=C1)C1=NNN=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-lactamase TEMNot AvailableSalmonella typhi
UBeta-lactamase TEMNot 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
5288260
PubChem Substance
46506902
ChemSpider
4450460
ZINC
ZINC000005939104
PDBe Ligand
FTA
PDB Entries
1pzp

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0377 mg/mLALOGPS
logP2.83ALOGPS
logP3.2ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)6.75ChemAxon
pKa (Strongest Basic)2.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area102.31 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity90.79 m3·mol-1ChemAxon
Polarizability32.02 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9926
Blood Brain Barrier+0.8487
Caco-2 permeable+0.5674
P-glycoprotein substrateNon-substrate0.6655
P-glycoprotein inhibitor INon-inhibitor0.7151
P-glycoprotein inhibitor IINon-inhibitor0.7466
Renal organic cation transporterNon-inhibitor0.7514
CYP450 2C9 substrateNon-substrate0.8413
CYP450 2D6 substrateNon-substrate0.8666
CYP450 3A4 substrateNon-substrate0.6655
CYP450 1A2 substrateNon-inhibitor0.5176
CYP450 2C9 inhibitorNon-inhibitor0.5261
CYP450 2D6 inhibitorNon-inhibitor0.8977
CYP450 2C19 inhibitorNon-inhibitor0.7067
CYP450 3A4 inhibitorNon-inhibitor0.7273
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9153
Ames testAMES toxic0.8194
CarcinogenicityNon-carcinogens0.8027
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3317 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7099
hERG inhibition (predictor II)Non-inhibitor0.8857
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
Secondary alkylarylamines / Tetrazoles / Heteroaromatic compounds / Nitriles / Enamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonitrile / Enamine / Heteroaromatic compound / Hydrocarbon derivative / Nitrile
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]
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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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