(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE
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Identification
- Generic Name
- (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE
- DrugBank Accession Number
- DB07072
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 419.3674
Monoisotopic: 419.154464863 - Chemical Formula
- C18H19F6N5
- 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 triazolopyrazines. These are compounds containing a triazole ring fused to a pyrazine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Triazolopyrazines
- Sub Class
- Not Available
- Direct Parent
- Triazolopyrazines
- Alternative Parents
- Fluorobenzenes / Cyclohexylamines / Aralkylamines / Pyrazines / Aryl fluorides / Triazoles / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 1,2,4-triazole / Alkyl fluoride / Alkyl halide / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organofluorine compound, ring assembly, triazolopyrazine (CHEBI:39959)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CNKRZILQBKJWDS-WMFXKJRFSA-N
- InChI
- InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1
- IUPAC Name
- (1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
- SMILES
- [H][C@@]1(CC[C@]([H])(C2=C(F)C=C(F)C(F)=C2)[C@@]([H])(N)C1)N1CCN2C(C1)=NN=C2C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11538992
- PubChem Substance
- 99443543
- ChemSpider
- 9713772
- BindingDB
- 50212927
- ChEBI
- 39959
- ChEMBL
- CHEMBL233360
- ZINC
- ZINC000028822664
- PDBe Ligand
- 417
- PDB Entries
- 2p8s
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 0.0274 mg/mL ALOGPS logP 2.91 ALOGPS logP 2.38 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 9.57 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 59.97 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 94.99 m3·mol-1 Chemaxon Polarizability 37.24 Å3 Chemaxon Number of Rings 4 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 + 0.9414 Caco-2 permeable - 0.5696 P-glycoprotein substrate Substrate 0.7147 P-glycoprotein inhibitor I Non-inhibitor 0.5526 P-glycoprotein inhibitor II Non-inhibitor 0.562 Renal organic cation transporter Inhibitor 0.609 CYP450 2C9 substrate Non-substrate 0.9229 CYP450 2D6 substrate Non-substrate 0.7392 CYP450 3A4 substrate Substrate 0.5473 CYP450 1A2 substrate Inhibitor 0.6202 CYP450 2C9 inhibitor Non-inhibitor 0.6144 CYP450 2D6 inhibitor Non-inhibitor 0.832 CYP450 2C19 inhibitor Inhibitor 0.6627 CYP450 3A4 inhibitor Non-inhibitor 0.663 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7001 Ames test Non AMES toxic 0.6134 Carcinogenicity Non-carcinogens 0.8835 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7515 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7411 hERG inhibition (predictor II) Inhibitor 0.8155
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-0000900000-90c0debfcbee1de1f3ee Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0002900000-e374876212b3fcb238fb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0002900000-f55b270df491e0646b93 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0005900000-282faf355de7062c3c2f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01z9-0159100000-616d8073ec53d95c7ca8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-0695200000-39ac16b1b426816f5a9f 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]- 185.62746 predictedDeepCCS 1.0 (2019) [M+H]+ 187.71259 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.6251 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