Compound 4-D
Star0
Identification
- Generic Name
- Compound 4-D
- DrugBank Accession Number
- DB03742
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 463.588
Monoisotopic: 463.181729111 - Chemical Formula
- C27H29NO4S
- 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 UEstrogen receptor alpha 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
- Phenoxy compounds / Phenol ethers / Alkylarylthioethers / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Piperidines / Oxathiins / Benzoxathiins / Trialkylamines / Oxacyclic compounds show 3 more
- Substituents
- 1,4-benzooxathiin / 1,4-oxathiin / 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Alkylarylthioether / Amine / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Benzenoid show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- phenols, N-oxyethylpiperidine, benzoxathiine (CHEBI:42292)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- TWZNCTCQAGRUGQ-RRPNLBNLSA-N
- InChI
- InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
- IUPAC Name
- (2S,3R)-3-(4-hydroxyphenyl)-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol
- SMILES
- [H][C@]1(OC2=C(S[C@]1([H])C1=CC=C(O)C=C1)C=C(O)C=C2)C1=CC=C(OCCN2CCCCC2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448577
- PubChem Substance
- 46506967
- ChemSpider
- 395335
- BindingDB
- 50144849
- ChEMBL
- CHEMBL304552
- ZINC
- ZINC000003949855
- PDBe Ligand
- E4D
- PDB Entries
- 1sj0
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 0.00162 mg/mL ALOGPS logP 5.66 ALOGPS logP 5.27 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 9.45 Chemaxon pKa (Strongest Basic) 8.73 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.16 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 132.64 m3·mol-1 Chemaxon Polarizability 50.87 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 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 + 0.9605 Blood Brain Barrier + 0.9084 Caco-2 permeable - 0.7546 P-glycoprotein substrate Substrate 0.7774 P-glycoprotein inhibitor I Inhibitor 0.5531 P-glycoprotein inhibitor II Inhibitor 0.964 Renal organic cation transporter Inhibitor 0.5413 CYP450 2C9 substrate Non-substrate 0.8026 CYP450 2D6 substrate Non-substrate 0.8081 CYP450 3A4 substrate Non-substrate 0.5298 CYP450 1A2 substrate Non-inhibitor 0.6901 CYP450 2C9 inhibitor Non-inhibitor 0.8879 CYP450 2D6 inhibitor Inhibitor 0.765 CYP450 2C19 inhibitor Inhibitor 0.7709 CYP450 3A4 inhibitor Inhibitor 0.5278 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8038 Ames test Non AMES toxic 0.8078 Carcinogenicity Non-carcinogens 0.9271 Biodegradation Not ready biodegradable 0.9863 Rat acute toxicity 2.5651 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5444 hERG inhibition (predictor II) Inhibitor 0.646
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-0309600000-f797f52a96f7e2f85ece Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0301900000-8f50a16353f10ce84b19 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1229800000-f7b291910d19112778c3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ikc-3907600000-b5df7d24759537c8d879 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ot-9415100000-7008a64987eddea3cb53 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-3936400000-226f8450fe5d29e14a3d 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]- 208.96727 predictedDeepCCS 1.0 (2019) [M+H]+ 211.36282 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.27592 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.
1. DetailsEstrogen receptor alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissu...
- Gene Name
- ESR1
- Uniprot ID
- P03372
- Uniprot Name
- Estrogen receptor
- Molecular Weight
- 66215.45 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52