NAV

(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE

Identification

Generic Name
(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE
DrugBank Accession Number
DB07391
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 197.2343
Monoisotopic: 197.116426739
Chemical Formula
C9H15N3O2
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
Heteroaromatic compounds / Alpha-amino ketones / 1,3,4-oxadiazoles / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Monoalkylamines / 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:40893)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PVDZDTVFUVTTDU-YFKPBYRVSA-N
InChI
InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1
IUPAC Name
(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILES
[H][C@@](C)(N)C(=O)C1=NN=C(O1)C(C)(C)C

References

General References
Not Available
PubChem Compound
6852125
PubChem Substance
99443862
ChemSpider
5254582
ChEBI
40893
PDBe Ligand
ATX
PDB Entries
1x2e

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 Solubility2.18 mg/mLALOGPS
logP0.81ALOGPS
logP0.46Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)17.15Chemaxon
pKa (Strongest Basic)7.04Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area82.01 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity52.86 m3·mol-1Chemaxon
Polarizability21.03 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+0.9844
Caco-2 permeable-0.528
P-glycoprotein substrateNon-substrate0.8256
P-glycoprotein inhibitor INon-inhibitor0.74
P-glycoprotein inhibitor IINon-inhibitor0.9284
Renal organic cation transporterNon-inhibitor0.936
CYP450 2C9 substrateNon-substrate0.8924
CYP450 2D6 substrateNon-substrate0.8433
CYP450 3A4 substrateSubstrate0.5125
CYP450 1A2 substrateNon-inhibitor0.5531
CYP450 2C9 inhibitorNon-inhibitor0.6943
CYP450 2D6 inhibitorNon-inhibitor0.8718
CYP450 2C19 inhibitorNon-inhibitor0.7194
CYP450 3A4 inhibitorNon-inhibitor0.9087
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.846
Ames testNon AMES toxic0.6577
CarcinogenicityNon-carcinogens0.7534
BiodegradationNot ready biodegradable0.9843
Rat acute toxicity2.5946 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9982
hERG inhibition (predictor II)Non-inhibitor0.9472
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-MSsplash10-0f6x-9500000000-ee32cb71b88b5014a759
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-cbc35eedb07f5f9e83da
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-0900000000-7c5ff883d1425423e670
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9800000000-605c5dcd7bb4efd5b47b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-8d8a871010651fffb31b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxv-8900000000-9419969cbc2ed2c00e64
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-9100000000-cd2a7b9224ec87238918
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]-150.11418
predicted
DeepCCS 1.0 (2019)
[M+H]+152.50987
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.42238
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. 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 21:21 / Updated at June 12, 2020 16:52