NAV

Pexacerfont

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
3D
Similar Structures
Weight
Average: 340.431
Monoisotopic: 340.201159417
Chemical Formula
C18H24N6O
Synonyms
  • Pexacerfont
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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 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
PubChem Compound
9884366
PubChem Substance
347828794
ChemSpider
8060040
BindingDB
29490
ChEMBL
CHEMBL482950
Wikipedia
Pexacerfont

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAlcohol Dependency / Alcohol Related Disorders / Anxiety Disorders1
2, 3CompletedTreatmentGeneralized Anxiety Disorder1
1, 2CompletedTreatmentMajor Depressive Disorder (MDD)1
0TerminatedTreatmentDaily Oral Pexacerfont for 28 Days (300 mg/Day Loading Dose for 7 Days, Followed / Placebos1

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/MSsplash10-0006-0009000000-fdef3471c96497632ea3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0019000000-49a639916bc7c2227c0a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0049000000-217918b8907df7ff3c7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v4r-0091000000-b083ab2e1d6b2f7d8842
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0iki-0091000000-eba0f8d8a43c787192d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfu-1090000000-28ed9ca1b57f2c31ce71
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]-202.0214942
predicted
DarkChem Lite v0.1.0
[M-H]-180.64803
predicted
DeepCCS 1.0 (2019)
[M+H]+202.1312942
predicted
DarkChem Lite v0.1.0
[M+H]+183.00603
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.3368942
predicted
DarkChem Lite v0.1.0
[M+Na]+189.86763
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:56 / Updated at February 21, 2021 18:53