(2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
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Identification
- Generic Name
- (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
- DrugBank Accession Number
- DB07081
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 421.3402
Monoisotopic: 421.133729421 - Chemical Formula
- C17H17F6N5O
- 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 / Fluorobenzenes / Aralkylamines / Aryl fluorides / Triazoles / Tertiary carboxylic acid amides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organofluorides show 5 more
- Substituents
- 1,2,4-triazole / Alkyl fluoride / Alkyl halide / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FDEXEPZGMKFCTG-PSASIEDQSA-N
- InChI
- InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1
- IUPAC Name
- (3R)-3-amino-1-[(8R)-8-methyl-2-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
- SMILES
- [H][C@](N)(CC(=O)N1CCN2N=C(N=C2[C@@]1([H])C)C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23661697
- PubChem Substance
- 99443552
- ChemSpider
- 24682467
- BindingDB
- 50221443
- ChEMBL
- CHEMBL250787
- ZINC
- ZINC000013982511
- PDBe Ligand
- 448
- PDB Entries
- 2qoe
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 0.0279 mg/mL ALOGPS logP 2.16 ALOGPS logP 2.8 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 8.78 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 77.04 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 102.18 m3·mol-1 Chemaxon Polarizability 34.86 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 + 1.0 Blood Brain Barrier + 0.9491 Caco-2 permeable - 0.6137 P-glycoprotein substrate Substrate 0.7122 P-glycoprotein inhibitor I Inhibitor 0.6149 P-glycoprotein inhibitor II Inhibitor 0.568 Renal organic cation transporter Inhibitor 0.5604 CYP450 2C9 substrate Non-substrate 0.8972 CYP450 2D6 substrate Non-substrate 0.7453 CYP450 3A4 substrate Substrate 0.6709 CYP450 1A2 substrate Non-inhibitor 0.7056 CYP450 2C9 inhibitor Inhibitor 0.5102 CYP450 2D6 inhibitor Non-inhibitor 0.6926 CYP450 2C19 inhibitor Inhibitor 0.5656 CYP450 3A4 inhibitor Inhibitor 0.5892 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7235 Ames test Non AMES toxic 0.5539 Carcinogenicity Non-carcinogens 0.744 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.8536 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8307 hERG inhibition (predictor II) Inhibitor 0.6902
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-8768739ff07769d82bf2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-2963eb67d2c0e1f632ff Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0kmi-0200900000-18b302f629502e25cecb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-0364900000-efc7ca3e9b47168edef5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0adi-0912100000-1194cdf88a1c85656209 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0932000000-6ed3890e7c18cfe84fd5 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]- 183.06483 predictedDeepCCS 1.0 (2019) [M+H]+ 185.4604 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.37291 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 21:18 / Updated at June 12, 2020 16:52