Siramesine
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Siramesine
- DrugBank Accession Number
- DB06555
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 454.589
Monoisotopic: 454.242041789 - Chemical Formula
- C30H31FN2O
- Synonyms
- Siramesine
Pharmacology
- Indication
Investigated for use/treatment in anxiety disorders.
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrroles
- Sub Class
- Substituted pyrroles
- Direct Parent
- Phenylpyrroles
- Alternative Parents
- 3-alkylindoles / Isocoumarans / Isobenzofurans / Fluorobenzenes / Aralkylamines / Piperidines / Aryl fluorides / Heteroaromatic compounds / Trialkylamines / Oxacyclic compounds show 4 more
- Substituents
- 1-phenylpyrrole / 3-alkylindole / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Dialkyl ether show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3IX8CWR24V
- CAS number
- 147817-50-3
- InChI Key
- XWAONOGAGZNUSF-UHFFFAOYSA-N
- InChI
- InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2
- IUPAC Name
- 1'-{4-[1-(4-fluorophenyl)-1H-indol-3-yl]butyl}-3H-spiro[2-benzofuran-1,4'-piperidine]
- SMILES
- FC1=CC=C(C=C1)N1C=C(CCCCN2CCC3(CC2)OCC2=CC=CC=C32)C2=CC=CC=C12
References
- General References
- Not Available
- External Links
- ChemSpider
- 8005261
- BindingDB
- 50035105
- ChEMBL
- CHEMBL61479
- ZINC
- ZINC000001533883
- Wikipedia
- Siramesine
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 0.000176 mg/mL ALOGPS logP 6.08 ALOGPS logP 6.58 Chemaxon logS -6.4 ALOGPS pKa (Strongest Basic) 9.58 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.4 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 146.39 m3·mol-1 Chemaxon Polarizability 51.86 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-5b71f820dd8ac7d9c6d9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-740cecdc7bfc1ba49b9b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-059i-0000900000-6b2499374c8eef76e754 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-e1db57c0d3e147a4e571 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002b-1049700000-2c1931852335a084502e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gdi-4379700000-a79f37e9e042af21ec1b 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]- 207.803 predictedDeepCCS 1.0 (2019) [M+H]+ 210.161 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.04005 predictedDeepCCS 1.0 (2019)
Drug created at March 19, 2008 16:36 / Updated at February 21, 2021 18:52