{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid
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
Structure for {3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid (DB01723)
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & 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 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.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
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
Spectrum Spectrum Type Splash Key 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
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Type i transforming growth factor beta receptor binding
- Specific 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. Recruites SMAD7 to ACVR1B which prevent...
- 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