Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide
- DrugBank Accession Number
- DB07181
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide (DB07181)
- Weight
- Average: 352.3772
Monoisotopic: 352.138719618 - Chemical Formula
- C21H18F2N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Stilbenes
- Sub Class
- Not Available
- Direct Parent
- Stilbenes
- Alternative Parents
- Biphenyls and derivatives / Amphetamines and derivatives / Benzamides / Benzoyl derivatives / Fluorobenzenes / Aralkylamines / Aryl fluorides / Primary carboxylic acid amides / Amino acids and derivatives / Organopnictogen compounds show 5 more
- Substituents
- Amine / Amino acid or derivatives / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzamide / Benzenoid / Benzoic acid or derivatives show 20 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JYKFWUXBFJJDTP-HXUWFJFHSA-N
- InChI
- InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1
- IUPAC Name
- 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-[1,1'-biphenyl]-3-carboxamide
- SMILES
- [H][C@@](N)(CC1=CC(F)=CC=C1F)C1=CC=C(C=C1)C1=CC=CC(=C1)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24832041
- PubChem Substance
- 99443652
- ChemSpider
- 23329644
- BindingDB
- 50244011
- ChEMBL
- CHEMBL452289
- ZINC
- ZINC000024981641
- PDBe Ligand
- 605
- PDB Entries
- 3d4l
Clinical Trials
- Clinical Trials
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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 0.00117 mg/mL ALOGPS logP 3.42 ALOGPS logP 3.96 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 14.64 Chemaxon pKa (Strongest Basic) 9.3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.11 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 98.22 m3·mol-1 Chemaxon Polarizability 35.67 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 + 0.9945 Blood Brain Barrier + 0.9956 Caco-2 permeable + 0.6644 P-glycoprotein substrate Non-substrate 0.6989 P-glycoprotein inhibitor I Non-inhibitor 0.6226 P-glycoprotein inhibitor II Non-inhibitor 0.9635 Renal organic cation transporter Non-inhibitor 0.8429 CYP450 2C9 substrate Non-substrate 0.8519 CYP450 2D6 substrate Non-substrate 0.8017 CYP450 3A4 substrate Non-substrate 0.6562 CYP450 1A2 substrate Inhibitor 0.8158 CYP450 2C9 inhibitor Inhibitor 0.6471 CYP450 2D6 inhibitor Non-inhibitor 0.7839 CYP450 2C19 inhibitor Non-inhibitor 0.5067 CYP450 3A4 inhibitor Non-inhibitor 0.7988 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8014 Ames test Non AMES toxic 0.6644 Carcinogenicity Non-carcinogens 0.5659 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7032 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9964 hERG inhibition (predictor II) Non-inhibitor 0.6357
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00c0-2792000000-5d65a73d5c1d1f58bbae Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0209000000-b2562d20994cd3b3f713 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-3039000000-d3a4c11f843f08bcc7e8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-0019000000-2a95856f2fedd1e45af3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9020000000-d5e532cb7bdb04159090 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-0769000000-d758e1f589e2392f3ded Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9210000000-09e3e2e9c161c41d916e 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]- 178.02728 predictedDeepCCS 1.0 (2019) [M+H]+ 180.38528 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.30159 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation (PubMed:10900005, PubMed:10951221, PubMed:11772392, PubMed:17287217). Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC (PubMed:10900005, PubMed:10951221, PubMed:11772392, PubMed:14691230). Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner (PubMed:17287217). Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion (PubMed:11772392). In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM (PubMed:10593948, PubMed:16651416). May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation (PubMed:18708048). When overexpressed, enhanced cell proliferation, a process inhibited by GPC3 (PubMed:17549790). Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones such as brain natriuretic peptide 32 (PubMed:10570924, PubMed:16254193). Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline (PubMed:10593948)
- Specific Function
- aminopeptidase activity
- 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 21:19 / Updated at June 12, 2020 16:52