(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
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Identification
- Generic Name
- (2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
- DrugBank Accession Number
- DB08051
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 419.4401
Monoisotopic: 419.182061642 - Chemical Formula
- C22H24F3N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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. 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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Beta amino acids and derivatives
- Alternative Parents
- Amphetamines and derivatives / Benzoic acids and derivatives / Benzoyl derivatives / Fluorobenzenes / Aralkylamines / 1,2-diazepanes / Aryl fluorides / Carboxylic acid hydrazides / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- 1,2-diazepane / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Benzoic acid or derivatives show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XXRHRPGYYNOBHO-QGZVFWFLSA-N
- InChI
- InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
- IUPAC Name
- (3R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
- SMILES
- [H][C@](N)(CC(=O)N1CCCCCN1C(=O)C1=CC=CC=C1)CC1=C(F)C=C(F)C(F)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16739331
- PubChem Substance
- 99444522
- ChemSpider
- 20570732
- BindingDB
- 50256266
- ChEMBL
- CHEMBL513425
- ZINC
- ZINC000016052306
- PDBe Ligand
- KR2
- PDB Entries
- 2ole
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 0.0236 mg/mL ALOGPS logP 2.33 ALOGPS logP 3.35 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 8.48 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 66.64 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 107.68 m3·mol-1 Chemaxon Polarizability 40.31 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 + 0.9937 Blood Brain Barrier + 0.9912 Caco-2 permeable - 0.5883 P-glycoprotein substrate Non-substrate 0.5521 P-glycoprotein inhibitor I Inhibitor 0.7992 P-glycoprotein inhibitor II Non-inhibitor 0.827 Renal organic cation transporter Non-inhibitor 0.6107 CYP450 2C9 substrate Non-substrate 0.8666 CYP450 2D6 substrate Non-substrate 0.7814 CYP450 3A4 substrate Substrate 0.5098 CYP450 1A2 substrate Non-inhibitor 0.7578 CYP450 2C9 inhibitor Non-inhibitor 0.5335 CYP450 2D6 inhibitor Non-inhibitor 0.7707 CYP450 2C19 inhibitor Inhibitor 0.5562 CYP450 3A4 inhibitor Inhibitor 0.5862 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6796 Ames test Non AMES toxic 0.6666 Carcinogenicity Non-carcinogens 0.7626 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4127 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9392 hERG inhibition (predictor II) Inhibitor 0.6358
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0avi-0941500000-a37449b63227f1c89388 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-02t9-0543900000-f52cacf14fb82a665e41 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-0940200000-39b8babe041581df029f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-3952000000-fd91524893df0b2ceb45 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-3910000000-1109f747dc22fbcfcf13 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1920000000-e1d4e0f843b7ebd17283 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]- 195.12541 predictedDeepCCS 1.0 (2019) [M+H]+ 197.4834 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.61627 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDipeptidyl peptidase 4
- 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 21:28 / Updated at June 12, 2020 16:52