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Identification
NameTERT-BUTYL [(1S)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE
Accession NumberDB08337
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: 241.2869
Monoisotopic: 241.142641489
Chemical FormulaC11H19N3O3
InChI KeyInChIKey=PARUDDGQWSBIIO-QMMMGPOBSA-N
InChI
InChI=1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m0/s1
IUPAC Name
tert-butyl N-[(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
SMILES
[H][C@](NC(=O)OC(C)(C)C)(C(C)C)C1=NN=CO1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1,3,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 3, and 4, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxadiazoles
Direct Parent1,3,4-oxadiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • 1,3,4-oxadiazole
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9698
Caco-2 permeable-0.5293
P-glycoprotein substrateNon-substrate0.7443
P-glycoprotein inhibitor INon-inhibitor0.5529
P-glycoprotein inhibitor IINon-inhibitor0.8809
Renal organic cation transporterNon-inhibitor0.9502
CYP450 2C9 substrateNon-substrate0.8753
CYP450 2D6 substrateNon-substrate0.8344
CYP450 3A4 substrateSubstrate0.508
CYP450 1A2 substrateNon-inhibitor0.6254
CYP450 2C9 inhibitorNon-inhibitor0.6925
CYP450 2D6 inhibitorNon-inhibitor0.8826
CYP450 2C19 inhibitorNon-inhibitor0.6589
CYP450 3A4 inhibitorNon-inhibitor0.8528
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6017
Ames testNon AMES toxic0.7024
CarcinogenicityNon-carcinogens0.7384
BiodegradationNot ready biodegradable0.9937
Rat acute toxicity2.9844 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9945
hERG inhibition (predictor II)Non-inhibitor0.9662
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 Solubility0.49 mg/mLALOGPS
logP1.2ALOGPS
logP1.1ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)12.91ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.25 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.15 m3·mol-1ChemAxon
Polarizability25.25 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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 15:30 / Updated on September 16, 2013 18:09