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

Identification

Generic Name
2-Methyl-2-propanyl [(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
DrugBank Accession Number
DB08337
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 241.2869
Monoisotopic: 241.142641489
Chemical Formula
C11H19N3O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
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
N-[(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl](tert-butoxy)carboximidic acid
SMILES
[H]N(C(=O)OC(C)(C)C)[C@@]([H])(C(C)C)C1=NN=CO1

References

General References
Not Available
PubChem Compound
46937141
PubChem Substance
99444808
ChemSpider
25058101
ZINC
ZINC000053683095
PDBe Ligand
OX7
PDB Entries
2pu4

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 Solubility0.49 mg/mLALOGPS
logP1.2ALOGPS
logP1.89ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.57ChemAxon
pKa (Strongest Basic)0.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.74 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.94 m3·mol-1ChemAxon
Polarizability25.16 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
Not Available

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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. [Article]

Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52