NAV

2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole

Identification

Generic Name
2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole
DrugBank Accession Number
DB03833
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 223.2716
Monoisotopic: 223.132076803
Chemical Formula
C11H17N3O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProline iminopeptidaseNot AvailableSerratia marcescens
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
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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 aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl alkyl ketones
Alternative Parents
Pyrrolidines / Heteroaromatic compounds / Alpha-amino ketones / 1,3,4-oxadiazoles / Oxacyclic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1,3,4-oxadiazole / Alpha-aminoketone / Amine / Aromatic heteromonocyclic compound / Aryl alkyl ketone / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyrrolidines, 1,3,4-oxadiazole (CHEBI:45149)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YUKGJYBQODPVBL-ZETCQYMHSA-N
InChI
InChI=1S/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1
IUPAC Name
2-tert-butyl-5-[(2S)-pyrrolidine-2-carbonyl]-1,3,4-oxadiazole
SMILES
[H][C@]1(CCCN1)C(=O)C1=NN=C(O1)C(C)(C)C

References

General References
Not Available
PubChem Compound
449137
PubChem Substance
46506788
ChemSpider
395753
BindingDB
50374363
ChEMBL
CHEMBL403772
ZINC
ZINC000005950679
PDBe Ligand
PTB
PDB Entries
1wm1

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 Solubility0.524 mg/mLALOGPS
logP1.12ALOGPS
logP0.94Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)17.11Chemaxon
pKa (Strongest Basic)8.34Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area68.02 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity60.43 m3·mol-1Chemaxon
Polarizability24.09 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9766
Caco-2 permeable-0.6018
P-glycoprotein substrateNon-substrate0.5604
P-glycoprotein inhibitor INon-inhibitor0.6931
P-glycoprotein inhibitor IINon-inhibitor0.8271
Renal organic cation transporterNon-inhibitor0.8353
CYP450 2C9 substrateNon-substrate0.8539
CYP450 2D6 substrateNon-substrate0.7947
CYP450 3A4 substrateSubstrate0.6064
CYP450 1A2 substrateNon-inhibitor0.5868
CYP450 2C9 inhibitorNon-inhibitor0.636
CYP450 2D6 inhibitorNon-inhibitor0.803
CYP450 2C19 inhibitorNon-inhibitor0.5102
CYP450 3A4 inhibitorNon-inhibitor0.9002
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7355
Ames testNon AMES toxic0.6523
CarcinogenicityNon-carcinogens0.7699
BiodegradationNot ready biodegradable0.9415
Rat acute toxicity2.4977 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9917
hERG inhibition (predictor II)Non-inhibitor0.8463
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-MSsplash10-00di-9100000000-47f047a4fed8f0c7a548
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-398724e83faef14f83ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9780000000-794c7aab6dbf174c2aa6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-2970000000-dde3fe83ebe1b4d688af
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-9800000000-96909ad7267caa2073da
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9720000000-bb562fc6fa6168332305
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-9380000000-33000fe1e895d912e5a0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-153.69798
predicted
DeepCCS 1.0 (2019)
[M+H]+156.09354
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.00606
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Proline iminopeptidase
Kind
Protein
Organism
Serratia marcescens
Pharmacological action
Unknown
General Function
Aminopeptidase activity
Specific Function
Specifically catalyzes the removal of N-terminal proline residues from peptides.
Gene Name
pip
Uniprot ID
O32449
Uniprot Name
Proline iminopeptidase
Molecular Weight
36083.36 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52