3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one

Identification

Generic Name
3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one
DrugBank Accession Number
DB07865
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 179.1793
Monoisotopic: 179.080709935
Chemical Formula
C7H9N5O
Synonyms
Not Available

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 secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Secondary alkylarylamines
Alternative Parents
Cyclohexenones / Vinylogous amides / Tetrazoles / Heteroaromatic compounds / Enamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Cyclic ketone / Cyclohexenone / Enamine / Heteroaromatic compound / Hydrocarbon derivative / Ketone
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
REZXFQGPXQJVJG-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12)
IUPAC Name
3-[(1H-1,2,3,4-tetrazol-5-yl)amino]cyclohex-2-en-1-one
SMILES
O=C1CCCC(NC2=NN=NN2)=C1

References

General References
Not Available
PubChem Compound
1503946
PubChem Substance
99444336
ChemSpider
1238224
ChEMBL
CHEMBL1213369
ZINC
ZINC000004401406
PDBe Ligand
GZ2
PDB Entries
3g2z

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 Solubility1.05 mg/mLALOGPS
logP0.22ALOGPS
logP0.034Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)4.58Chemaxon
pKa (Strongest Basic)-0.64Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.56 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity51.11 m3·mol-1Chemaxon
Polarizability17.15 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9953
Blood Brain Barrier+0.9315
Caco-2 permeable-0.5465
P-glycoprotein substrateNon-substrate0.5157
P-glycoprotein inhibitor INon-inhibitor0.7264
P-glycoprotein inhibitor IINon-inhibitor0.9559
Renal organic cation transporterNon-inhibitor0.6288
CYP450 2C9 substrateNon-substrate0.8014
CYP450 2D6 substrateNon-substrate0.8041
CYP450 3A4 substrateNon-substrate0.6063
CYP450 1A2 substrateNon-inhibitor0.6579
CYP450 2C9 inhibitorNon-inhibitor0.7233
CYP450 2D6 inhibitorNon-inhibitor0.8197
CYP450 2C19 inhibitorNon-inhibitor0.7785
CYP450 3A4 inhibitorNon-inhibitor0.9002
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.589
Ames testAMES toxic0.5099
CarcinogenicityNon-carcinogens0.9305
BiodegradationNot ready biodegradable0.9774
Rat acute toxicity2.3864 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7955
hERG inhibition (predictor II)Non-inhibitor0.9154
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-MSsplash10-052r-7900000000-14c19920671bde2e6c63
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-e53eaafa5ac433774221
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-a2b1c0b1f328f9bde3ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-6900000000-2e5908c33bfb033c7004
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05mo-9400000000-d4155e43f123a4a4b0cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-eb2abd611f0118c03679
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-fad8f2c782cd17ab4271
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]-133.54991
predicted
DeepCCS 1.0 (2019)
[M+H]+137.15968
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.8659
predicted
DeepCCS 1.0 (2019)

Targets

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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 21:26 / Updated at June 12, 2020 16:52