(2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE
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Identification
- Generic Name
- (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE
- DrugBank Accession Number
- DB07092
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 448.5094
Monoisotopic: 448.239830644 - Chemical Formula
- C22H30F2N6O2
- 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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acid amides
- Alternative Parents
- Aromatic monoterpenoids / Bicyclic monoterpenoids / Menthane monoterpenoids / Triazolopyridines / N-acylpyrrolidines / Aralkylamines / Pyridines and derivatives / N-acyl amines / Triazoles / Tertiary carboxylic acid amides show 9 more
- Substituents
- 1,2,4-triazole / Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aromatic monoterpenoid / Azacycle / Azole show 24 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
- JNAZOMVWUGPITI-LNMJFAINSA-N
- InChI
- InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1
- IUPAC Name
- (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(1r,4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide
- SMILES
- [H][C@@](N)(C(=O)N1CCC(F)(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CN2N=CN=C2C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11554165
- PubChem Substance
- 99443563
- ChemSpider
- 24685560
- BindingDB
- 50221970
- ChEMBL
- CHEMBL437557
- ZINC
- ZINC000100071168
- PDBe Ligand
- 474
- PDB Entries
- 2qtb
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 0.23 mg/mL ALOGPS logP 1.56 ALOGPS logP 1.62 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 18.91 Chemaxon pKa (Strongest Basic) 7.39 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 96.83 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 125.98 m3·mol-1 Chemaxon Polarizability 46.12 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 + 0.9181 Caco-2 permeable - 0.6991 P-glycoprotein substrate Substrate 0.7347 P-glycoprotein inhibitor I Inhibitor 0.5139 P-glycoprotein inhibitor II Non-inhibitor 0.6291 Renal organic cation transporter Non-inhibitor 0.529 CYP450 2C9 substrate Non-substrate 0.8926 CYP450 2D6 substrate Non-substrate 0.7349 CYP450 3A4 substrate Substrate 0.7031 CYP450 1A2 substrate Non-inhibitor 0.8658 CYP450 2C9 inhibitor Inhibitor 0.7288 CYP450 2D6 inhibitor Non-inhibitor 0.9019 CYP450 2C19 inhibitor Non-inhibitor 0.5589 CYP450 3A4 inhibitor Non-inhibitor 0.88 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5086 Ames test Non AMES toxic 0.5381 Carcinogenicity Non-carcinogens 0.7866 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7063 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.961 hERG inhibition (predictor II) Inhibitor 0.7895
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0100900000-67012415ae67a75a0cf5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0100900000-65db06892446b685268e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01p2-1291400000-705330e65ebc617cd5af Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1255900000-69d6fa5bae2c82ba4525 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-044l-0091100000-7fd4367854a08a885a46 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1092100000-ee38c10309bd348080a2 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]- 203.15419 predictedDeepCCS 1.0 (2019) [M+H]+ 205.0496 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.82753 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