This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Pexacerfont
- DrugBank Accession Number
- DB12572
- Background
Pexacerfont has been investigated for the treatment of Alcoholism, Anxiety Disorder, Alcohol Dependence, and Alcohol-Related Disorders.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Pexacerfont (DB12572)
- Weight
- Average: 340.431
Monoisotopic: 340.201159417 - Chemical Formula
- C18H24N6O
- Synonyms
- Pexacerfont
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
- 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.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 pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Pyrazolylpyridines
- Direct Parent
- Pyrazolylpyridines
- Alternative Parents
- Pyrazolotriazines / Pyrazolo[1,5-a][1,3,5]triazines / N-aliphatic s-triazines / Methylpyridines / Alkyl aryl ethers / 1,3,5-triazines / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Hydrocarbon derivatives show 1 more
- Substituents
- 1,3,5-triazine / 3-pyrazolylpyridine / Alkyl aryl ether / Amine / Amino-1,3,5-triazine / Aminotriazine / Aromatic heteropolycyclic compound / Azacycle / Azole / Ether show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LF1VBG4ZUK
- CAS number
- 459856-18-9
- InChI Key
- LBWQSAZEYIZZCE-SNVBAGLBSA-N
- InChI
- InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1
- IUPAC Name
- N-[(2R)-butan-2-yl]-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
- SMILES
- CC[C@@H](C)NC1=NC(C)=NC2=C(C(C)=NN12)C1=CC=C(OC)N=C1C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9884366
- PubChem Substance
- 347828794
- ChemSpider
- 8060040
- BindingDB
- 29490
- ChEMBL
- CHEMBL482950
- Wikipedia
- Pexacerfont
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Alcohol Dependency / Alcohol Related Disorders / Anxiety Disorders 1 2, 3 Completed Treatment Generalized Anxiety Disorder 1 1, 2 Completed Treatment Major Depressive Disorder (MDD) 1 0 Terminated Treatment Daily Oral Pexacerfont for 28 Days (300 mg/Day Loading Dose for 7 Days, Followed / Placebos 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 0.0136 mg/mL ALOGPS logP 3.74 ALOGPS logP 3.37 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 18.85 Chemaxon pKa (Strongest Basic) 3.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 77.23 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 109.87 m3·mol-1 Chemaxon Polarizability 38.54 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 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
Drug created at October 20, 2016 22:56 / Updated at February 21, 2021 18:53