(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate
Identification
- Generic Name
- (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate
- DrugBank Accession Number
- DB08418
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate (DB08418)
- Weight
- Average: 469.553
Monoisotopic: 469.167141679 - Chemical Formula
- C24H27N3O5S
- 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 phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenanthrenes and derivatives
- Sub Class
- Not Available
- Direct Parent
- Phenanthrenes and derivatives
- Alternative Parents
- Isoquinolones and derivatives / Tetralins / Piperidinediones / Delta lactams / Pyridines and derivatives / N-substituted carboxylic acid imides / Organic sulfuric acids and derivatives / Heteroaromatic compounds / Dicarboximides / Azacyclic compounds show 5 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Delta-lactam / Dicarboximide / Heteroaromatic compound / Hydrocarbon derivative show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LSJKARAMQNGZDF-YOEKFXIASA-N
- InChI
- InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1
- IUPAC Name
- (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H,4aH,4bH,5H,6H,10bH,11H,12H,12aH-naphtho[2,1-f]isoquinolin-8-yl sulfamate
- SMILES
- [H][C@]12CC[C@]3(C)C(=O)N(CC4=CC=CN=C4)C(=O)C[C@@]3([H])[C@]1([H])CCC1=C2C=CC(OS(N)(=O)=O)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9912519
- PubChem Substance
- 99444889
- ChemSpider
- 8088170
- BindingDB
- 50121192
- ChEMBL
- CHEMBL1235380
- ZINC
- ZINC000003988972
- PDBe Ligand
- POF
- PDB Entries
- 3c7p
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 0.0287 mg/mL ALOGPS logP 2.65 ALOGPS logP 2.4 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 10.85 Chemaxon pKa (Strongest Basic) 4.81 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 119.66 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 121.2 m3·mol-1 Chemaxon Polarizability 49.15 Å3 Chemaxon Number of Rings 5 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 + 0.9794 Caco-2 permeable - 0.6225 P-glycoprotein substrate Substrate 0.5489 P-glycoprotein inhibitor I Non-inhibitor 0.508 P-glycoprotein inhibitor II Non-inhibitor 0.7992 Renal organic cation transporter Non-inhibitor 0.6765 CYP450 2C9 substrate Non-substrate 0.8745 CYP450 2D6 substrate Non-substrate 0.7849 CYP450 3A4 substrate Substrate 0.6322 CYP450 1A2 substrate Non-inhibitor 0.7506 CYP450 2C9 inhibitor Non-inhibitor 0.7402 CYP450 2D6 inhibitor Non-inhibitor 0.8541 CYP450 2C19 inhibitor Non-inhibitor 0.7292 CYP450 3A4 inhibitor Non-inhibitor 0.7296 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7053 Ames test Non AMES toxic 0.5589 Carcinogenicity Non-carcinogens 0.5741 Biodegradation Not ready biodegradable 0.988 Rat acute toxicity 2.5850 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7208 hERG inhibition (predictor II) Inhibitor 0.5054
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
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.
- 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