NAV

Decoglurant

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
3D
Similar Structures
Weight
Average: 447.344
Monoisotopic: 447.091864352
Chemical Formula
C21H11F6N5
Synonyms
  • Decoglurant
External IDs
  • RO-4995819
  • RO4995819
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
71533696
PubChem Substance
347828254
ChemSpider
32695160
ChEMBL
CHEMBL3301593
ZINC
ZINC000115922684
Wikipedia
Decoglurant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMajor Depressive Disorder (MDD)1
2WithdrawnTreatmentDepression / Major Depressive Disorder (MDD)1
1CompletedNot AvailableHealthy Volunteers (HV)3
1CompletedTreatmentHealthy 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
PropertyValueSource
Water Solubility0.0023 mg/mLALOGPS
logP4.63ALOGPS
logP5.03Chemaxon
logS-5.3ALOGPS
pKa (Strongest Basic)4.54Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area69.1 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity111.06 m3·mol-1Chemaxon
Polarizability39.33 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-3bc31e0d9b660236a135
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-19ba26363a5309ec7042
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-ca43f7324df852d1cbd5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a73-0009600000-a2c7a7495071769b8965
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-058c5f8a2bcf20385516
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0418900000-092cb6ce8476f377561c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.99413
predicted
DeepCCS 1.0 (2019)
[M+H]+189.38966
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.3022
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:01 / Updated at February 21, 2021 18:53