Compound 18
Star0
Identification
- Generic Name
- Compound 18
- DrugBank Accession Number
- DB02715
- 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
- 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 / Oxathiins / N-alkylpyrrolidines / 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 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 31112-66-0
- InChI Key
- UZOOIPXOYYJULJ-RHLLTPQKSA-N
- InChI
- InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27+/m0/s1
- IUPAC Name
- (2S,3R)-3-(4-hydroxyphenyl)-2-{4-[(2S)-2-(pyrrolidin-1-yl)propoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol
- SMILES
- [H][C@](C)(COC1=CC=C(C=C1)[C@]1([H])OC2=C(S[C@]1([H])C1=CC=C(O)C=C1)C=C(O)C=C2)N1CCCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449208
- PubChem Substance
- 46505605
- ChemSpider
- 395804
- BindingDB
- 50157156
- ChEMBL
- CHEMBL180300
- ZINC
- ZINC000012502347
- PDBe Ligand
- AIJ
- PDB Entries
- 1xp9
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 0.00178 mg/mL ALOGPS logP 5.69 ALOGPS logP 5.03 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 9.55 Chemaxon pKa (Strongest Basic) 9 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 132.46 m3·mol-1 Chemaxon Polarizability 50.69 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 + 0.9957 Blood Brain Barrier + 0.882 Caco-2 permeable - 0.5865 P-glycoprotein substrate Substrate 0.8502 P-glycoprotein inhibitor I Non-inhibitor 0.6959 P-glycoprotein inhibitor II Inhibitor 0.9392 Renal organic cation transporter Inhibitor 0.5821 CYP450 2C9 substrate Non-substrate 0.6969 CYP450 2D6 substrate Non-substrate 0.6207 CYP450 3A4 substrate Substrate 0.5837 CYP450 1A2 substrate Non-inhibitor 0.6071 CYP450 2C9 inhibitor Non-inhibitor 0.8548 CYP450 2D6 inhibitor Non-inhibitor 0.5281 CYP450 2C19 inhibitor Inhibitor 0.6305 CYP450 3A4 inhibitor Inhibitor 0.6303 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7851 Ames test Non AMES toxic 0.7302 Carcinogenicity Non-carcinogens 0.9427 Biodegradation Not ready biodegradable 0.9922 Rat acute toxicity 2.5633 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7587 hERG inhibition (predictor II) Inhibitor 0.5387
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0709400000-6ca6ec2ba38099701f6a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-1904600000-beba3f5e976407d00f58 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-1209500000-e2b0936a83704aa443ff Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ikc-3409800000-e74d2ef1b793258af4cc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01x0-9200000000-9cd919ebc0d601f9dc8e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4s-2944300000-0faf558fed6e3b15666e 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]- 211.73488 predictedDeepCCS 1.0 (2019) [M+H]+ 213.63026 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.40474 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 August 01, 2020 13:45