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
- 组
- 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
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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/芳基卤化物/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
- 一般引用
- 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 TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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规则 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 Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets tounlock new
insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- 分子量
- 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