This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Sumanirole
- DrugBank Accession Number
- DB06477
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Sumanirole (DB06477)
- Weight
- Average: 203.245
Monoisotopic: 203.105862051 - Chemical Formula
- C11H13N3O
- Synonyms
- Sumanirole
- External IDs
- PNU-95666E
Pharmacology
- Indication
Investigated for use/treatment in parkinson's disease.
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Not Available
- Mechanism of action
Parkinson's disease results from degeneration of the dopaminergic cells in the substantia nigra. Several dopamine receptor agonists have been used as antiparkinsonian therapy. Sumanirole is a dopamine receptor agonist with a high selectivity for the D2 receptor subtype over the other closely related D3 and D4 receptor subtypes.
Target Actions Organism UDopamine D2 receptor Not Available Humans UDopamine D3 receptor Not Available Humans UDopamine D4 receptor 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
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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
Products
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Ingredient UNII CAS InChI Key Sumanirole Maleate 2OI87T3R1B 179386-44-8 VOJRMYBBPKNLLI-ORHWHDKWSA-N
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Aminoquinolines and derivatives
- Direct Parent
- Aminoquinolines and derivatives
- Alternative Parents
- Benzimidazoles / Aralkylamines / N-substituted imidazoles / Benzenoids / Heteroaromatic compounds / Ureas / Dialkylamines / Azacyclic compounds / Organooxygen compounds / Organic oxides show 1 more
- Substituents
- Amine / Aminoquinoline / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound / Hydrocarbon derivative show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3E93IV1U45
- CAS number
- 179386-43-7
- InChI Key
- RKZSNTNMEFVBDT-MRVPVSSYSA-N
- InChI
- InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1
- IUPAC Name
- (10R)-10-(methylamino)-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one
- SMILES
- CN[C@H]1CN2C(=O)NC3=CC=CC(C1)=C23
References
- General References
- Not Available
- External Links
- ChemSpider
- 7994229
- BindingDB
- 50056443
- ChEMBL
- CHEMBL419792
- ZINC
- ZINC000003960633
- Wikipedia
- Sumanirole
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Parkinson's Disease (PD) 2 3 Terminated Treatment Parkinson's Disease (PD) 1
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 1.25 mg/mL ALOGPS logP 0.53 ALOGPS logP 0.93 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 12.88 Chemaxon pKa (Strongest Basic) 9.11 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 44.37 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 58.81 m3·mol-1 Chemaxon Polarizability 21.78 Å3 Chemaxon Number of Rings 3 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fk9-5920000000-bebefe45a06467b66466 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0190000000-f3d3ecf2ec2d90d74451 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0uk9-1960000000-e4d9ba1674445cd92e3e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0980000000-fb6987a150e767d6bbed Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uk9-0960000000-296f43afab9ae446119c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-008a-0900000000-ddb7f4574eea0e546227 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4m-2900000000-98a24352626737009e8b 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]- 146.4869 predictedDeepCCS 1.0 (2019) [M+H]+ 148.8449 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.15015 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Potassium channel regulator activity
- Specific Function
- Dopamine receptor whose activity is mediated by G proteins which inhibit adenylyl cyclase.
- Gene Name
- DRD2
- Uniprot ID
- P14416
- Uniprot Name
- D(2) dopamine receptor
- Molecular Weight
- 50618.91 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- G-protein coupled amine receptor activity
- Specific Function
- Dopamine receptor whose activity is mediated by G proteins which inhibit adenylyl cyclase. Promotes cell proliferation.
- Gene Name
- DRD3
- Uniprot ID
- P35462
- Uniprot Name
- D(3) dopamine receptor
- Molecular Weight
- 44224.335 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sh3 domain binding
- Specific Function
- Dopamine receptor responsible for neuronal signaling in the mesolimbic system of the brain, an area of the brain that regulates emotion and complex behavior. Its activity is mediated by G proteins ...
- Gene Name
- DRD4
- Uniprot ID
- P21917
- Uniprot Name
- D(4) dopamine receptor
- Molecular Weight
- 48359.86 Da
Drug created at March 19, 2008 16:34 / Updated at February 21, 2021 18:52