Identification
- Generic Name
- 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE
- DrugBank Accession Number
- DB08672
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE (DB08672)
- Weight
- Average: 328.3806
Monoisotopic: 328.158706131 - Chemical Formula
- C19H21FN2O2
- 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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Benzamides / Benzoyl derivatives / Aryl alkyl ketones / Fluorobenzenes / Aralkylamines / Aryl fluorides / Alpha-amino ketones / Primary carboxylic acid amides / Amino acids and derivatives / Dialkylamines show 4 more
- Substituents
- Alkyl-phenylketone / Alpha-aminoketone / Amine / Amino acid or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Aryl alkyl ketone / Aryl fluoride / Aryl halide / Benzamide show 18 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OIWWNWQZJJKBTR-CYBMUJFWSA-N
- InChI
- InChI=1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1
- IUPAC Name
- 4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide
- SMILES
- [H][C@@](C)(CCC1=CC=C(C=C1)C(N)=O)NCC(=O)C1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15991577
- PubChem Substance
- 99445143
- ChemSpider
- 13122512
- BindingDB
- 15464
- ChEMBL
- CHEMBL218289
- ZINC
- ZINC000014958614
- PDBe Ligand
- U1N
- PDB Entries
- 2ogz
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 0.00261 mg/mL ALOGPS logP 2.68 ALOGPS logP 2.91 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 14.76 Chemaxon pKa (Strongest Basic) 8.23 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.19 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 92.28 m3·mol-1 Chemaxon Polarizability 35.19 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 + 0.9934 Caco-2 permeable + 0.6288 P-glycoprotein substrate Substrate 0.6233 P-glycoprotein inhibitor I Inhibitor 0.7437 P-glycoprotein inhibitor II Non-inhibitor 0.7825 Renal organic cation transporter Non-inhibitor 0.7107 CYP450 2C9 substrate Non-substrate 0.8588 CYP450 2D6 substrate Non-substrate 0.6615 CYP450 3A4 substrate Non-substrate 0.5892 CYP450 1A2 substrate Inhibitor 0.5329 CYP450 2C9 inhibitor Non-inhibitor 0.685 CYP450 2D6 inhibitor Inhibitor 0.5312 CYP450 2C19 inhibitor Inhibitor 0.6672 CYP450 3A4 inhibitor Inhibitor 0.5242 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6099 Ames test Non AMES toxic 0.7222 Carcinogenicity Non-carcinogens 0.8228 Biodegradation Not ready biodegradable 0.9783 Rat acute toxicity 2.3612 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9543 hERG inhibition (predictor II) Inhibitor 0.6583
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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 21:33 / Updated at June 12, 2020 16:52