Toreforant

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
Toreforant
Accession Number
DB12522
Type
Small Molecule
Groups
Investigational
Description

Toreforant has been used in trials studying the treatment of Asthma, Psoriasis, Hepatic Impairment, and Rheumatoid Arthritis.

Structure
Thumb
Synonyms
Not Available
External IDs
JNJ-38518168
Categories
Not Available
UNII
U6LA7G393X
CAS number
952494-46-1
Weight
Average: 392.551
Monoisotopic: 392.268845054
Chemical Formula
C23H32N6
InChI Key
FCRFVPZAXGJLPW-UHFFFAOYSA-N
InChI
InChI=1S/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26)
IUPAC Name
5-(4,6-dimethyl-1H-1,3-benzodiazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
SMILES
CN1CCC(CCCNC2=NC=C(C3=NC4=C(C)C=C(C)C=C4N3)C(C)=N2)CC1

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
23650961
PubChem Substance
347828751
ChemSpider
31389942
ChEMBL
CHEMBL3301609

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Male Volunteers1
1CompletedTreatmentHealthy Volunteers2
1CompletedTreatmentHepatic Impairment1
1CompletedTreatmentRheumatoid Arthritis1
2CompletedTreatmentAsthma Bronchial1
2CompletedTreatmentPsoriasis1
2TerminatedTreatmentRheumatoid Arthritis3

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 Solubility0.00517 mg/mLALOGPS
logP4.72ALOGPS
logP3.97ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.9ChemAxon
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.73 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity131.1 m3·mol-1ChemAxon
Polarizability48 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Aminopyrimidines and derivatives / Piperidines / Benzenoids / Imidazoles / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds / Hydrocarbon derivatives
Substituents
Benzimidazole / Aminopyrimidine / Piperidine / Pyrimidine / Benzenoid / Imidazole / Azole / Heteroaromatic compound / Tertiary aliphatic amine / Tertiary amine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:42 / Updated on June 04, 2019 07:39