Pexacerfont

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Pexacerfont
Accession Number
DB12572
Type
Small Molecule
Groups
Investigational
Description

Pexacerfont has been investigated for the treatment of Alcoholism, Anxiety Disorder, Alcohol Dependence, and Alcohol-Related Disorders.

Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
LF1VBG4ZUK
CAS number
459856-18-9
Weight
Average: 340.431
Monoisotopic: 340.201159417
Chemical Formula
C18H24N6O
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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
PhaseStatusPurposeConditionsCount
0TerminatedTreatmentDaily Oral Pexacerfont for 28 Days (300 mg/Day Loading Dose for 7 Days, Followed / Placebo1
1, 2CompletedTreatmentMajor Depressive Disorder (MDD)1
2CompletedTreatmentAlcohol Dependence / Alcohol-Related Disorders / Anxiety Disorders1
2, 3CompletedTreatmentGeneralized Anxiety Disorder (GAD)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 Solubility0.0136 mg/mLALOGPS
logP3.74ALOGPS
logP3.37ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)18.85ChemAxon
pKa (Strongest Basic)3.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.23 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity109.87 m3·mol-1ChemAxon
Polarizability38.54 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
3-pyrazolylpyridine / Pyrazolo[1,5-a][1,3,5]triazine / Pyrazolotriazine / Alkyl aryl ether / Amino-1,3,5-triazine / Methylpyridine / Aminotriazine / N-aliphatic s-triazine / 1,3,5-triazine / Triazine
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:56 / Updated on June 04, 2019 07:40