2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole
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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
- Weight
- Average: 223.2716
Monoisotopic: 223.132076803 - Chemical Formula
- C11H17N3O2
- 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
- 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
- External Links
- PubChem Compound
- 449137
- PubChem Substance
- 46506788
- ChemSpider
- 395753
- BindingDB
- 50374363
- ChEMBL
- CHEMBL403772
- ZINC
- ZINC000005950679
- PDBe Ligand
- PTB
- PDB Entries
- 1wm1
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 0.524 mg/mL ALOGPS logP 1.12 ALOGPS logP 0.94 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 17.11 Chemaxon pKa (Strongest Basic) 8.34 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 68.02 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.43 m3·mol-1 Chemaxon Polarizability 24.09 Å3 Chemaxon Number of Rings 2 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 + 0.9766 Caco-2 permeable - 0.6018 P-glycoprotein substrate Non-substrate 0.5604 P-glycoprotein inhibitor I Non-inhibitor 0.6931 P-glycoprotein inhibitor II Non-inhibitor 0.8271 Renal organic cation transporter Non-inhibitor 0.8353 CYP450 2C9 substrate Non-substrate 0.8539 CYP450 2D6 substrate Non-substrate 0.7947 CYP450 3A4 substrate Substrate 0.6064 CYP450 1A2 substrate Non-inhibitor 0.5868 CYP450 2C9 inhibitor Non-inhibitor 0.636 CYP450 2D6 inhibitor Non-inhibitor 0.803 CYP450 2C19 inhibitor Non-inhibitor 0.5102 CYP450 3A4 inhibitor Non-inhibitor 0.9002 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7355 Ames test Non AMES toxic 0.6523 Carcinogenicity Non-carcinogens 0.7699 Biodegradation Not ready biodegradable 0.9415 Rat acute toxicity 2.4977 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9917 hERG inhibition (predictor II) Non-inhibitor 0.8463
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9100000000-47f047a4fed8f0c7a548 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-398724e83faef14f83ca Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9780000000-794c7aab6dbf174c2aa6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-2970000000-dde3fe83ebe1b4d688af Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-9800000000-96909ad7267caa2073da Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9720000000-bb562fc6fa6168332305 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udl-9380000000-33000fe1e895d912e5a0 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]- 153.69798 predictedDeepCCS 1.0 (2019) [M+H]+ 156.09354 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.00606 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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