(9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE
Star0
Identification
- Generic Name
- (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE
- DrugBank Accession Number
- DB08416
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 460.565
Monoisotopic: 460.13379264 - Chemical Formula
- C19H28N2O7S2
- 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 UCarbonic anhydrase 2 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 estrane steroids. These are steroids with a structure based on the estrane skeleton.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Estrane steroids
- Direct Parent
- Estrane steroids
- Alternative Parents
- Phenanthrenes and derivatives / Tetralins / Anisoles / Alkyl aryl ethers / Organic sulfuric acids and derivatives / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Anisole / Aromatic homopolycyclic compound / Benzenoid / Estrane-skeleton / Ether / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- S57SQE6LE5
- CAS number
- Not Available
- InChI Key
- AQSNIXKAKUZPSI-SSTWWWIQSA-N
- InChI
- InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
- IUPAC Name
- (1S,3aS,3bR,9bS,11aS)-8-methoxy-11a-methyl-7-(sulfamoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl sulfamate
- SMILES
- [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=C(OC)C(OS(N)(=O)=O)=C4)[C@@]3([H])CC[C@]12C)OS(N)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9804302
- PubChem Substance
- 99444887
- ChemSpider
- 7980062
- BindingDB
- 50200936
- ChEMBL
- CHEMBL218382
- ZINC
- ZINC000003975451
- PDBe Ligand
- PO1
- PDB Entries
- 2gd8
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 0.0173 mg/mL ALOGPS logP 1.71 ALOGPS logP 2.02 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 10.34 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 148.01 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 109.42 m3·mol-1 Chemaxon Polarizability 47.5 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9421 Caco-2 permeable - 0.6508 P-glycoprotein substrate Non-substrate 0.5064 P-glycoprotein inhibitor I Non-inhibitor 0.7357 P-glycoprotein inhibitor II Non-inhibitor 0.9846 Renal organic cation transporter Non-inhibitor 0.864 CYP450 2C9 substrate Non-substrate 0.8913 CYP450 2D6 substrate Non-substrate 0.7944 CYP450 3A4 substrate Substrate 0.6587 CYP450 1A2 substrate Non-inhibitor 0.619 CYP450 2C9 inhibitor Non-inhibitor 0.7514 CYP450 2D6 inhibitor Non-inhibitor 0.879 CYP450 2C19 inhibitor Non-inhibitor 0.6451 CYP450 3A4 inhibitor Non-inhibitor 0.9353 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5794 Ames test Non AMES toxic 0.5381 Carcinogenicity Non-carcinogens 0.5829 Biodegradation Not ready biodegradable 0.9931 Rat acute toxicity 2.4625 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8014 hERG inhibition (predictor II) Inhibitor 0.7105
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1002900000-7384a3786d5ee48695cf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-3000900000-46803fd844ef2e2690b9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02cr-3094000000-fec51885bec9b1694069 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000200000-613e2e22c2a7b60a493c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-2192000000-c09c707f30f180b0e1d0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02ea-9100000000-d7f54f6adbe6068bc79b 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]- 210.11992 predictedDeepCCS 1.0 (2019) [M+H]+ 212.0153 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.79384 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. DetailsCarbonic anhydrase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 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 21:31 / Updated at June 12, 2020 16:52