(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE
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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
- 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
Target Actions Organism UProline iminopeptidase Not Available Serratia 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 1x2e
Clinical Trials
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
Property Value Source Water Solubility 2.18 mg/mL ALOGPS logP 0.81 ALOGPS logP 0.46 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 17.15 Chemaxon pKa (Strongest Basic) 7.04 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 82.01 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 52.86 m3·mol-1 Chemaxon Polarizability 21.03 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9844 Caco-2 permeable - 0.528 P-glycoprotein substrate Non-substrate 0.8256 P-glycoprotein inhibitor I Non-inhibitor 0.74 P-glycoprotein inhibitor II Non-inhibitor 0.9284 Renal organic cation transporter Non-inhibitor 0.936 CYP450 2C9 substrate Non-substrate 0.8924 CYP450 2D6 substrate Non-substrate 0.8433 CYP450 3A4 substrate Substrate 0.5125 CYP450 1A2 substrate Non-inhibitor 0.5531 CYP450 2C9 inhibitor Non-inhibitor 0.6943 CYP450 2D6 inhibitor Non-inhibitor 0.8718 CYP450 2C19 inhibitor Non-inhibitor 0.7194 CYP450 3A4 inhibitor Non-inhibitor 0.9087 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.846 Ames test Non AMES toxic 0.6577 Carcinogenicity Non-carcinogens 0.7534 Biodegradation Not ready biodegradable 0.9843 Rat acute toxicity 2.5946 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9982 hERG inhibition (predictor II) Non-inhibitor 0.9472
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f6x-9500000000-ee32cb71b88b5014a759 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-cbc35eedb07f5f9e83da Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-0900000000-7c5ff883d1425423e670 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-9800000000-605c5dcd7bb4efd5b47b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-8d8a871010651fffb31b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxv-8900000000-9419969cbc2ed2c00e64 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-9100000000-cd2a7b9224ec87238918 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.11418 predictedDeepCCS 1.0 (2019) [M+H]+ 152.50987 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.42238 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProline 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
- 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