3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one
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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
Target Actions Organism UBeta-lactamase Not Available Escherichia 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
- 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 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
- External Links
- PubChem Compound
- 1503946
- PubChem Substance
- 99444336
- ChemSpider
- 1238224
- ChEMBL
- CHEMBL1213369
- ZINC
- ZINC000004401406
- PDBe Ligand
- GZ2
- PDB Entries
- 3g2z
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 1.05 mg/mL ALOGPS logP 0.22 ALOGPS logP 0.034 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 4.58 Chemaxon pKa (Strongest Basic) -0.64 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.56 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 51.11 m3·mol-1 Chemaxon Polarizability 17.15 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9953 Blood Brain Barrier + 0.9315 Caco-2 permeable - 0.5465 P-glycoprotein substrate Non-substrate 0.5157 P-glycoprotein inhibitor I Non-inhibitor 0.7264 P-glycoprotein inhibitor II Non-inhibitor 0.9559 Renal organic cation transporter Non-inhibitor 0.6288 CYP450 2C9 substrate Non-substrate 0.8014 CYP450 2D6 substrate Non-substrate 0.8041 CYP450 3A4 substrate Non-substrate 0.6063 CYP450 1A2 substrate Non-inhibitor 0.6579 CYP450 2C9 inhibitor Non-inhibitor 0.7233 CYP450 2D6 inhibitor Non-inhibitor 0.8197 CYP450 2C19 inhibitor Non-inhibitor 0.7785 CYP450 3A4 inhibitor Non-inhibitor 0.9002 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.589 Ames test AMES toxic 0.5099 Carcinogenicity Non-carcinogens 0.9305 Biodegradation Not ready biodegradable 0.9774 Rat acute toxicity 2.3864 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.7955 hERG inhibition (predictor II) Non-inhibitor 0.9154
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052r-7900000000-14c19920671bde2e6c63 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-e53eaafa5ac433774221 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-a2b1c0b1f328f9bde3ed Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-6900000000-2e5908c33bfb033c7004 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05mo-9400000000-d4155e43f123a4a4b0cf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-eb2abd611f0118c03679 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-fad8f2c782cd17ab4271 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]- 133.54991 predictedDeepCCS 1.0 (2019) [M+H]+ 137.15968 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.8659 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-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
- 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