1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE

Identification

Generic Name
1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE
DrugBank Accession Number
DB08576
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 197.2343
Monoisotopic: 197.116426739
Chemical Formula
C9H15N3O2
Synonyms
Not Available

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
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
1,3,4-oxadiazole (CHEBI:45879)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CLBJJWUUSJAAPJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3
IUPAC Name
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethan-1-one
SMILES
CNCC(=O)C1=NN=C(O1)C(C)(C)C

References

General References
Not Available
PubChem Compound
6852124
PubChem Substance
99445047
ChemSpider
5254581
ZINC
ZINC000016051638
PDBe Ligand
STX
PDB Entries
1x2b

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 Solubility1.14 mg/mLALOGPS
logP0.69ALOGPS
logP0.32Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)14.72Chemaxon
pKa (Strongest Basic)7.35Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area68.02 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity53.14 m3·mol-1Chemaxon
Polarizability20.96 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+0.9879
Caco-2 permeable-0.5493
P-glycoprotein substrateNon-substrate0.6939
P-glycoprotein inhibitor INon-inhibitor0.5851
P-glycoprotein inhibitor IINon-inhibitor0.8454
Renal organic cation transporterNon-inhibitor0.8851
CYP450 2C9 substrateNon-substrate0.8783
CYP450 2D6 substrateNon-substrate0.7939
CYP450 3A4 substrateSubstrate0.5954
CYP450 1A2 substrateNon-inhibitor0.6121
CYP450 2C9 inhibitorNon-inhibitor0.8049
CYP450 2D6 inhibitorNon-inhibitor0.8908
CYP450 2C19 inhibitorNon-inhibitor0.7766
CYP450 3A4 inhibitorNon-inhibitor0.9609
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.925
Ames testNon AMES toxic0.6433
CarcinogenicityNon-carcinogens0.6793
BiodegradationNot ready biodegradable0.9567
Rat acute toxicity2.6402 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9883
hERG inhibition (predictor II)Non-inhibitor0.914
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-MSsplash10-0006-9200000000-fded933590a16449b3c9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-3b8e8a83967104975235
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-4a728e21828d59038eee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052g-9800000000-d674f2813adc64ffd34c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-8900000000-28d67637f1f8ec8d2748
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-4a00b8ab15e2da65d94a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ry-9000000000-171c7c705e5a3f0b886d
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]-146.82854
predicted
DeepCCS 1.0 (2019)
[M+H]+149.2216
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.49455
predicted
DeepCCS 1.0 (2019)

Targets

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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. 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 21:32 / Updated at June 12, 2020 16:52