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Identification
Name4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one
Accession NumberDB07824
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 194.1939
Monoisotopic: 194.091608972
Chemical FormulaC7H10N6O
InChI KeyWAVWUEFMWJZZFB-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)
IUPAC Name
4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydro-1H-pyrazol-3-one
SMILES
CCC1=C(C)NN(C1=O)C1=NN=NN1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Beta-lactamaseProteinunknownNot AvailableEscherichia coliQ9L5C8 details
Beta-lactamaseProteinunknownNot AvailableEscherichia coli (strain K12)P00811 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.9448
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.6061
P-glycoprotein inhibitor INon-inhibitor0.8299
P-glycoprotein inhibitor IINon-inhibitor0.992
Renal organic cation transporterNon-inhibitor0.9388
CYP450 2C9 substrateNon-substrate0.7498
CYP450 2D6 substrateNon-substrate0.8444
CYP450 3A4 substrateNon-substrate0.5581
CYP450 1A2 substrateNon-inhibitor0.7361
CYP450 2C9 inhibitorNon-inhibitor0.6845
CYP450 2D6 inhibitorNon-inhibitor0.8875
CYP450 2C19 inhibitorNon-inhibitor0.7857
CYP450 3A4 inhibitorNon-inhibitor0.8802
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8689
Ames testNon AMES toxic0.5948
CarcinogenicityNon-carcinogens0.8631
BiodegradationNot ready biodegradable0.994
Rat acute toxicity2.4945 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8828
hERG inhibition (predictor II)Non-inhibitor0.7818
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.81 mg/mLALOGPS
logP-0.63ALOGPS
logP0.057ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)0.65ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.8 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.83 m3·mol-1ChemAxon
Polarizability18.8 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassPyrazolines
Direct ParentPyrazolones
Alternative Parents
Substituents
  • Pyrazolinone
  • Heteroaromatic compound
  • Vinylogous amide
  • Tetrazole
  • Pyrazole
  • Azole
  • Lactam
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

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
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. [PubMed:10592235 ]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Beta-lactamase activity
Specific Function:
This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
Gene Name:
ampC
Uniprot ID:
P00811
Molecular Weight:
41555.3 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 ]
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Drug created on September 15, 2010 15:26 / Updated on August 17, 2016 12:24