Decoglurant
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Decoglurant
- DrugBank Accession Number
- DB11923
- Background
Decoglurant has been used in trials studying the treatment of Major Depressive Disorder.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 447.344
Monoisotopic: 447.091864352 - Chemical Formula
- C21H11F6N5
- Synonyms
- Decoglurant
- External IDs
- RO-4995819
- RO4995819
Pharmacology
- Indication
Not Available
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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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Phenylpyrimidines
- Alternative Parents
- Trifluoromethylbenzenes / Pyrazolo[1,5-a]pyrimidines / Aminopyridines and derivatives / Imidolactams / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organofluorides / Hydrocarbon derivatives show 1 more
- Substituents
- 4-phenylpyrimidine / Alkyl fluoride / Alkyl halide / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5VX4P0JKC5
- CAS number
- 911115-16-7
- InChI Key
- DMJHZVARRXJSEG-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)
- IUPAC Name
- 5-{2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl}pyridin-2-amine
- SMILES
- NC1=CC=C(C=N1)C#CC1=C2N=C(C=C(N2N=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 71533696
- PubChem Substance
- 347828254
- ChemSpider
- 32695160
- ChEMBL
- CHEMBL3301593
- ZINC
- ZINC000115922684
- Wikipedia
- Decoglurant
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Major Depressive Disorder (MDD) 1 2 Withdrawn Treatment Depression / Major Depressive Disorder (MDD) 1 1 Completed Not Available Healthy Volunteers (HV) 3 1 Completed Treatment Healthy Volunteers (HV) 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0023 mg/mL ALOGPS logP 4.63 ALOGPS logP 5.03 Chemaxon logS -5.3 ALOGPS pKa (Strongest Basic) 4.54 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 69.1 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 111.06 m3·mol-1 Chemaxon Polarizability 39.33 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-3bc31e0d9b660236a135 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-19ba26363a5309ec7042 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-ca43f7324df852d1cbd5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a73-0009600000-a2c7a7495071769b8965 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-058c5f8a2bcf20385516 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0418900000-092cb6ce8476f377561c 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]- 186.99413 predictedDeepCCS 1.0 (2019) [M+H]+ 189.38966 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.3022 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:01 / Updated at February 21, 2021 18:53