Toreforant

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

Identification

Generic Name
Toreforant
DrugBank Accession Number
DB12522
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 392.551
Monoisotopic: 392.268845054
Chemical Formula
C23H32N6
Synonyms
  • Toreforant
External IDs
  • JNJ-38518168

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
Chemical TaxonomyProvided by Classyfire
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
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U6LA7G393X
CAS number
952494-46-1
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

References

General References
Not Available
PubChem Compound
23650961
PubChem Substance
347828751
ChemSpider
31389942
ChEMBL
CHEMBL3301609

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAsthma1
2CompletedTreatmentPsoriasis1
2TerminatedTreatmentRheumatoid Arthritis3
1CompletedTreatmentHealthy Male Volunteers1
1CompletedTreatmentHealthy Volunteers (HV)2

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/MSsplash10-0006-0009000000-2fc86b4756add2dd219d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0019000000-b3c99506f2bbd2eda813
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-f6aa887b44e53c065752
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-0209000000-e90cd4fa4b34f36324a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-6916000000-7abd3a5ac39d6267a20e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0936000000-5a80140b455d0af76557
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]-202.36095
predicted
DeepCCS 1.0 (2019)
[M+H]+204.78639
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.94756
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:42 / Updated at February 21, 2021 18:53