NAV

Tofimilast

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

Identification

Generic Name
Tofimilast
DrugBank Accession Number
DB11681
Background

Tofimilast has been used in trials studying the treatment of Asthma and Pulmonary Disease, Chronic Obstructive.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 339.46
Monoisotopic: 339.15176687
Chemical Formula
C18H21N5S
Synonyms
  • Tofimilast
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 triazolopyridines. These are compounds containing a triazole ring fused to a pyridine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Triazolopyridines
Sub Class
Not Available
Direct Parent
Triazolopyridines
Alternative Parents
Pyridines and derivatives / Triazoles / Thiophenes / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
1,2,4-triazole / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Pyrazole / Pyridine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5D7022962A
CAS number
185954-27-2
InChI Key
DHCOPPHTVOXDKU-UHFFFAOYSA-N
InChI
InChI=1S/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3
IUPAC Name
12-cyclopentyl-10-ethyl-5-(thiophen-2-yl)-3,4,6,11,12-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,10-tetraene
SMILES
CCC1=NN(C2CCCC2)C2=C1CCN1C(=NN=C21)C1=CC=CS1

References

General References
Not Available
PubChem Compound
9896267
PubChem Substance
347828048
ChemSpider
8071932
BindingDB
50202528
ChEMBL
CHEMBL217899
ZINC
ZINC000000021914

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAsthma1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)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 Solubility0.179 mg/mLALOGPS
logP3.86ALOGPS
logP3.52Chemaxon
logS-3.3ALOGPS
pKa (Strongest Basic)2.48Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area48.53 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity128.94 m3·mol-1Chemaxon
Polarizability38.43 Å3Chemaxon
Number of Rings5Chemaxon
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/MSsplash10-0006-0009000000-0fff1a64b93fa82a94e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-f19b5db60a9fd7582a3b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-11e6f2624303e46d0996
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0049000000-9c0f8fbb2f6082865c27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ikl-0492000000-b5da37255d3eeb5e55e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0093000000-52be6ef5870213a3beed
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]-170.89763
predicted
DeepCCS 1.0 (2019)
[M+H]+173.25563
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.86461
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:39 / Updated at February 21, 2021 18:53