(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE
Identification
- Generic Name
- (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE
- DrugBank Accession Number
- DB07067
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE (DB07067)
- Weight
-
Average: 378.446
Monoisotopic: 378.136175902 - Chemical Formula
- C17H22N4O4S
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UDipeptidyl peptidase 4 Not Available Humans - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acid amides
- Alternative Parents
- Phenyloxadiazoles/Benzenesulfonyl compounds/N-acylpyrrolidines/Aralkylamines/Tertiary carboxylic acid amides/Sulfones/Heteroaromatic compounds/Oxacyclic compounds/Azacyclic compounds/Organopnictogen compounds show 4 more
- Substituents
- 1,2,4-oxadiazole/Alpha-amino acid amide/Amine/Aralkylamine/Aromatic heteromonocyclic compound/Azacycle/Azole/Benzenesulfonyl group/Benzenoid/Carbonyl group show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- N-acylpyrrolidine, ring assembly, 1,2,4-oxadiazole (CHEBI:39955)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SQCDMTZMCHZYGO-FZMZJTMJSA-N
- InChI
-
InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1
- IUPAC Name
-
(2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
- SMILES
-
[H][C@@](N)(C(=O)N1CCCC1)[C@]([H])(C)C1=NC(=NO1)C1=CC=C(C=C1)S(C)(=O)=O
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 23645698
- PubChem Substance
- 99443538
- ChemSpider
- 24684245
- BindingDB
- 11658
- ChEBI
- 39955
- ChEMBL
- CHEMBL374936
- ZINC
- ZINC000014948434
- PDBe Ligand
- 3TP
- PDB Entries
- 2hha
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 0.271 mg/mL ALOGPS logP 0.88 ALOGPS logP 0.78 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 16.17 Chemaxon pKa (Strongest Basic) 7.53 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 119.39 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 108.15 m3·mol-1 Chemaxon Polarizability 39.89 Å3 Chemaxon Number of Rings 3 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 + 0.9916 Blood Brain Barrier + 0.7793 Caco-2 permeable - 0.6455 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9417 P-glycoprotein inhibitor II Non-inhibitor 0.9737 Renal organic cation transporter Non-inhibitor 0.802 CYP450 2C9 substrate Non-substrate 0.7295 CYP450 2D6 substrate Non-substrate 0.7771 CYP450 3A4 substrate Non-substrate 0.5407 CYP450 1A2 substrate Non-inhibitor 0.8894 CYP450 2C9 inhibitor Non-inhibitor 0.666 CYP450 2D6 inhibitor Non-inhibitor 0.9037 CYP450 2C19 inhibitor Non-inhibitor 0.7574 CYP450 3 a4酶抑制剂 Non-inhibitor 0.9345 CYP450 inhibitory promiscuity 低CYPhibitory Promiscuity 0.9052 Ames test Non AMES toxic 0.615 Carcinogenicity Non-carcinogens 0.6975 Biodegradation Not ready biodegradable 0.6537 Rat acute toxicity 2.4517 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9903 hERG inhibition (predictor II) Non-inhibitor 0.592
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets tounlock new
insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Virus receptor activity
- Specific Function
- Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by bindi...
- Gene Name
- DPP4
- Uniprot ID
- P27487
- Uniprot Name
- Dipeptidyl peptidase 4
- 分子量
- 88277.935 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 21:18 / Updated at June 12, 2020 16:52