{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- {3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid
- DrugBank Accession Number
- DB01723
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 693.7799
Monoisotopic: 693.314911351 - Chemical Formula
- C38H47NO11
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeptidyl-prolyl cis-trans isomerase FKBP1A 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 linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Linear 1,3-diarylpropanoids
- Sub Class
- Not Available
- Direct Parent
- Linear 1,3-diarylpropanoids
- Alternative Parents
- Alpha amino acid esters / Phenoxyacetic acid derivatives / Phenylacetamides / Dimethoxybenzenes / Benzyloxycarbonyls / Piperidinecarboxylic acids / Phenylpropanes / N-acylpiperidines / Phenoxy compounds / Anisoles show 11 more
- Substituents
- Alkyl aryl ether / Alpha-amino acid ester / Alpha-amino acid or derivatives / Anisole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzyloxycarbonyl / Carbonyl group / Carboxamide group show 27 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
- XCCRAOPQCACRFC-OIFRRMEBSA-N
- InChI
- InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1
- IUPAC Name
- 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid
- SMILES
- [H][C@](CCC1=CC(OC)=C(OC)C=C1)(OC(=O)[C@]1([H])CCCCN1C(=O)[C@@]([H])(CC)C1=CC(OC)=C(OC)C(OC)=C1)C1=CC(OCC(O)=O)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444590
- PubChem Substance
- 46506401
- ChemSpider
- 392474
- BindingDB
- 50132541
- ChEMBL
- CHEMBL110674
- ZINC
- ZINC000024433235
- PDBe Ligand
- AP1
- PDB Entries
- 1bl4
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.00094 mg/mL ALOGPS logP 5.32 ALOGPS logP 5.7 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 3.44 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 139.29 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 184.01 m3·mol-1 Chemaxon Polarizability 74.68 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6539 Blood Brain Barrier + 0.6435 Caco-2 permeable + 0.5442 P-glycoprotein substrate Substrate 0.6839 P-glycoprotein inhibitor I Inhibitor 0.5973 P-glycoprotein inhibitor II Inhibitor 0.7257 Renal organic cation transporter Non-inhibitor 0.7286 CYP450 2C9 substrate Non-substrate 0.8215 CYP450 2D6 substrate Non-substrate 0.8441 CYP450 3A4 substrate Substrate 0.6873 CYP450 1A2 substrate Non-inhibitor 0.693 CYP450 2C9 inhibitor Non-inhibitor 0.6915 CYP450 2D6 inhibitor Non-inhibitor 0.8835 CYP450 2C19 inhibitor Non-inhibitor 0.774 CYP450 3A4 inhibitor Non-inhibitor 0.754 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7514 Ames test Non AMES toxic 0.8454 Carcinogenicity Non-carcinogens 0.919 Biodegradation Not ready biodegradable 0.7628 Rat acute toxicity 2.3600 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9522 hERG inhibition (predictor II) Inhibitor 0.5104
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 241.9904 predictedDeepCCS 1.0 (2019) [M+H]+ 243.73454 predictedDeepCCS 1.0 (2019) [M+Na]+ 249.80046 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights 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
- Keeps in an inactive conformation TGFBR1, the TGF-beta type I serine/threonine kinase receptor, preventing TGF-beta receptor activation in absence of ligand. Recruits SMAD7 to ACVR1B which prevents the association of SMAD2 and SMAD3 with the activin receptor complex, thereby blocking the activin signal. May modulate the RYR1 calcium channel activity. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides.
- Specific Function
- activin receptor binding
- Gene Name
- FKBP1A
- Uniprot ID
- P62942
- Uniprot Name
- Peptidyl-prolyl cis-trans isomerase FKBP1A
- Molecular Weight
- 11950.665 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:51