(3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
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Identification
- Generic Name
- (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
- DrugBank Accession Number
- DB08445
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 401.385
Monoisotopic: 401.146344838 - Chemical Formula
- C20H18F3N5O
- 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 pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyridinylpyrimidines
- Alternative Parents
- Phenylpyrrolidines / Dialkylarylamines / Alkyl aryl ethers / Aminopyrimidines and derivatives / Aralkylamines / Fluorobenzenes / Pyridines and derivatives / Imidolactams / Aryl fluorides / Pyrroles show 6 more
- Substituents
- 3-phenylpyrrolidine / Alkyl aryl ether / Amine / Aminopyrimidine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid show 21 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
- IFKWHPAWYJARQJ-DYVFJYSZSA-N
- InChI
- InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1
- IUPAC Name
- (3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
- SMILES
- [H][C@]1(N)CN(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)C1=CC(=NC=N1)C1=CC=C(OC)N=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24180585
- PubChem Substance
- 99444916
- ChemSpider
- 23295565
- BindingDB
- 50221073
- ChEMBL
- CHEMBL237786
- ZINC
- ZINC000028823849
- PDBe Ligand
- PZF
- PDB Entries
- 2qjr
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 0.0815 mg/mL ALOGPS logP 2.77 ALOGPS logP 3.2 Chemaxon logS -3.7 ALOGPS pKa (Strongest Basic) 9.44 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 77.16 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 102.53 m3·mol-1 Chemaxon Polarizability 39.05 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 + 0.9792 Caco-2 permeable + 0.5199 P-glycoprotein substrate Substrate 0.7066 P-glycoprotein inhibitor I Non-inhibitor 0.831 P-glycoprotein inhibitor II Non-inhibitor 0.9214 Renal organic cation transporter Non-inhibitor 0.5352 CYP450 2C9 substrate Non-substrate 0.8344 CYP450 2D6 substrate Non-substrate 0.6665 CYP450 3A4 substrate Substrate 0.6868 CYP450 1A2 substrate Inhibitor 0.7579 CYP450 2C9 inhibitor Non-inhibitor 0.5957 CYP450 2D6 inhibitor Non-inhibitor 0.8209 CYP450 2C19 inhibitor Inhibitor 0.6201 CYP450 3A4 inhibitor Inhibitor 0.6711 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6332 Ames test Non AMES toxic 0.6164 Carcinogenicity Non-carcinogens 0.9117 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5935 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9606 hERG inhibition (predictor II) Inhibitor 0.8557
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-0005900000-9f0b9625d83dd5c3198c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0129000000-4cee7c2f2c291e197ebf Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-0008900000-c4c4a3518da2da77d421 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0259100000-f53187f50e250b7fbda2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-0119100000-5c1ad8a49329a65904f5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-0198000000-ea758b0aaf362b290d80 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]- 195.31476 predictedDeepCCS 1.0 (2019) [M+H]+ 197.71031 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.62285 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 21:31 / Updated at June 12, 2020 16:52