4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
Identification
- Name
- 4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
- Accession Number
- DB07271
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (DB07271)
- Weight
- Average: 411.3421
Monoisotopic: 411.138146097 - Chemical Formula
- C17H19F6N3O2
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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 / Lactams / Secondary carboxylic acid amides show 8 more
- Substituents
- 1,4-diazepane / Alkyl fluoride / Alkyl halide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Amphetamine or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride show 27 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RMDAPSXWBVPVOG-IAPIXIRKSA-N
- InChI
- InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14?/m1/s1
- IUPAC Name
- 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
- SMILES
- N[C@@H](CC(=O)N1CCCNC(=O)C1CC(F)(F)F)CC1=C(F)C=C(F)C(F)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10024590
- PubChem Substance
- 99443742
- ChemSpider
- 8200161
- ChEMBL
- CHEMBL230910
- PDBe Ligand
- 872
- PDB Entries
- 2iit
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 0.0485 mg/mL ALOGPS logP 1.81 ALOGPS logP 1.33 ChemAxon logS -3.9 ALOGPS pKa (Strongest Acidic) 12.58 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 6 ChemAxon Refractivity 87.35 m3·mol-1 ChemAxon Polarizability 34.01 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 + 0.9557 Blood Brain Barrier + 0.8926 Caco-2 permeable - 0.6406 P-glycoprotein substrate Substrate 0.6463 P-glycoprotein inhibitor I Inhibitor 0.6514 P-glycoprotein inhibitor II Non-inhibitor 0.9032 Renal organic cation transporter Non-inhibitor 0.72 CYP450 2C9 substrate Non-substrate 0.8997 CYP450 2D6 substrate Non-substrate 0.7607 CYP450 3A4 substrate Non-substrate 0.571 CYP450 1A2 substrate Non-inhibitor 0.7607 CYP450 2C9 inhibitor Non-inhibitor 0.7618 CYP450 2D6 inhibitor Non-inhibitor 0.6456 CYP450 2C19 inhibitor Non-inhibitor 0.5795 CYP450 3A4 inhibitor Non-inhibitor 0.5855 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6472 Ames test Non AMES toxic 0.725 Carcinogenicity Non-carcinogens 0.8846 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4897 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9624 hERG inhibition (predictor II) Inhibitor 0.7863
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. [PubMed:10592235]
Drug created on September 15, 2010 21:19 / Updated on June 12, 2020 16:52