Identification
- Generic Name
- (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate
- DrugBank Accession Number
- DB07596
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate (DB07596)
- Weight
- Average: 404.523
Monoisotopic: 404.176978084 - Chemical Formula
- C21H28N2O4S
- 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 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.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 / Nitriles / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Anisole / Aromatic homopolycyclic compound / Benzenoid / Carbonitrile / Estrane-skeleton / Ether / Hydrocarbon derivative / Nitrile / Organic nitrogen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NTSPHKOMJMBWOU-NNKXXINSSA-N
- InChI
- InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1
- IUPAC Name
- (1R,3aS,3bS,9bS,11aR)-1-(cyanomethyl)-8-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl sulfamate
- SMILES
- [H][C@]1(CC#N)CC[C@@]2([H])[C@]3([H])CCC4=CC(OS(N)(=O)=O)=C(OC)C=C4[C@@]3([H])CC[C@]12C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11188898
- PubChem Substance
- 99444067
- ChemSpider
- 9363982
- BindingDB
- 50372895
- ChEMBL
- CHEMBL408967
- ZINC
- ZINC000029135869
- PDBe Ligand
- CTF
- PDB Entries
- 3bet
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 0.00659 mg/mL ALOGPS logP 3.9 ALOGPS logP 3.24 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 10.5 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 102.41 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 106.17 m3·mol-1 Chemaxon Polarizability 44.39 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 + 0.939 Caco-2 permeable - 0.6355 P-glycoprotein substrate Non-substrate 0.5973 P-glycoprotein inhibitor I Non-inhibitor 0.5925 P-glycoprotein inhibitor II Non-inhibitor 0.8665 Renal organic cation transporter Non-inhibitor 0.7901 CYP450 2C9 substrate Non-substrate 0.8865 CYP450 2D6 substrate Non-substrate 0.7894 CYP450 3A4 substrate Substrate 0.6492 CYP450 1A2 substrate Non-inhibitor 0.621 CYP450 2C9 inhibitor Non-inhibitor 0.698 CYP450 2D6 inhibitor Non-inhibitor 0.8652 CYP450 2C19 inhibitor Non-inhibitor 0.6015 CYP450 3A4 inhibitor Non-inhibitor 0.8598 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5162 Ames test Non AMES toxic 0.5456 Carcinogenicity Non-carcinogens 0.5645 Biodegradation Not ready biodegradable 0.9973 Rat acute toxicity 2.5104 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.612 hERG inhibition (predictor II) Inhibitor 0.6433
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
- 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 21:23 / Updated at June 12, 2020 16:52