Identification
- Generic Name
- (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE
- DrugBank Accession Number
- DB07154
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE (DB07154)
- Weight
- Average: 343.3441
Monoisotopic: 343.150761514 - Chemical Formula
- C16H20F3N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith 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 on contraindications & 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/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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Peptidomimetics
- Sub Class
- Hybrid peptides
- Direct Parent
- Hybrid peptides
- Alternative Parents
- Beta amino acids and derivatives / Alpha amino acids and derivatives / Amphetamines and derivatives / 1,4-diazepanes / Aralkylamines / Fluorobenzenes / Aryl fluorides / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Lactams show 7 more
- Substituents
- 1,4-diazepane / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Amphetamine or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle show 25 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, diazepanone, N-carbonyldiazepane (CHEBI:40138)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SWKGZJAAGSVROJ-MWLCHTKSSA-N
- InChI
- InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
- IUPAC Name
- (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
- SMILES
- [H][C@](N)(CC(=O)N1CCCNC(=O)[C@@]1([H])C)CC1=C(F)C=C(F)C(F)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10450114
- PubChem Substance
- 99443625
- ChemSpider
- 8625531
- BindingDB
- 13519
- ChEMBL
- CHEMBL385711
- ZINC
- ZINC000003949268
- PDBe Ligand
- 565
- PDB Entries
- 2iiv
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 0.244 mg/mL ALOGPS logP 0.74 ALOGPS logP 0.58 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 13.62 Chemaxon pKa (Strongest Basic) 8.78 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.43 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 82.2 m3·mol-1 Chemaxon Polarizability 31.94 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 + 0.9536 Blood Brain Barrier + 0.7954 Caco-2 permeable - 0.5846 P-glycoprotein substrate Substrate 0.7665 P-glycoprotein inhibitor I Inhibitor 0.5741 P-glycoprotein inhibitor II Non-inhibitor 0.9342 Renal organic cation transporter Non-inhibitor 0.6844 CYP450 2C9 substrate Non-substrate 0.8509 CYP450 2D6 substrate Non-substrate 0.7544 CYP450 3A4 substrate Non-substrate 0.5404 CYP450 1A2 substrate Non-inhibitor 0.876 CYP450 2C9 inhibitor Non-inhibitor 0.7866 CYP450 2D6 inhibitor Non-inhibitor 0.543 CYP450 2C19 inhibitor Non-inhibitor 0.6581 CYP450 3A4 inhibitor Non-inhibitor 0.705 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.725 Ames test Non AMES toxic 0.7979 Carcinogenicity Non-carcinogens 0.869 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4717 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.968 hERG inhibition (predictor II) Inhibitor 0.7703
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
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- 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
- Molecular Weight
- 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 21:19 / Updated at June 12, 2020 16:52