2-Methyl-2-propanyl [(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate

Identification

Name
2-Methyl-2-propanyl [(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
Accession Number
DB08336
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: 241.2869
Monoisotopic: 241.142641489
Chemical Formula
C11H19N3O3
InChI Key
PARUDDGQWSBIIO-MRVPVSSYSA-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-/m1/s1
IUPAC Name
tert-butyl N-[(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
SMILES
[H]N(C(=O)OC(C)(C)C)[[email protected]]([H])(C(C)C)C1=NN=CO1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-lactamaseNot AvailableEscherichia coli (strain K12)
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46937140
PubChem Substance
99444807
ChemSpider
25058100
HET
OX6
PDB Entries
2pu4

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 Solubility0.49 mg/mLALOGPS
logP1.2ALOGPS
logP1.1ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)12.85ChemAxon
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Oxadiazoles
Direct Parent
1,3,4-oxadiazoles
Alternative Parents
Heteroaromatic compounds / Carbamate esters / Organic carbonic acids and derivatives / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Heteroaromatic compound / Carbamic acid ester / 1,3,4-oxadiazole / Carbonic acid derivative / Oxacycle / Azacycle / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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
Uniprot Name
Beta-lactamase
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]

Drug created on September 15, 2010 15:30 / Updated on December 01, 2017 16:03