NAV

TD-139

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

Identification

Generic Name
TD-139
DrugBank Accession Number
DB12895
Background

TD139 has been investigated for the treatment of Idiopathic Pulmonary Fibrosis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 648.64
Monoisotopic: 648.18138945
Chemical Formula
C28H30F2N6O8S
Synonyms
Not Available
External IDs
  • TD139

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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 disaccharides. These are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Disaccharides
Alternative Parents
Phenyl-1,2,3-triazoles / Fluorobenzenes / Oxanes / Aryl fluorides / Monothioacetals / Heteroaromatic compounds / Secondary alcohols / Sulfenyl compounds / Oxacyclic compounds / Azacyclic compounds
show 4 more
Substituents
1,2,3-triazole / Alcohol / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Disaccharide / Fluorobenzene
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
60Y0GUO72B
CAS number
1450824-22-2
InChI Key
YGIDGBAHDZEYMT-MQFIMZJJSA-N
InChI
InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
IUPAC Name
(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-{[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,5-diol
SMILES
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)N2C=C(N=N2)C2=CC=CC(F)=C2)[C@H](O)[C@H]([C@H]1O)N1C=C(N=N1)C1=CC(F)=CC=C1

References

General References
Not Available
PubChem Compound
73774610
PubChem Substance
347829048
ChemSpider
52083921
ZINC
ZINC000208938373
PDBe Ligand
TD2
PDB Entries
4y24 / 5e89 / 5h9p / 5h9q / 7cxa / 7cxb / 7cxc / 7cxd

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentIdiopathic Pulmonary Fibrosis (IPF)1
1, 2CompletedTreatmentIdiopathic Pulmonary Fibrosis (IPF)1
1, 2RecruitingTreatmentCoronavirus Disease 2019 (COVID‑19)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 Solubility0.774 mg/mLALOGPS
logP0.58ALOGPS
logP1.05Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)12.54Chemaxon
pKa (Strongest Basic)0.021Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area201.26 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity174.77 m3·mol-1Chemaxon
Polarizability64.93 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
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

Drug created at October 21, 2016 01:04 / Updated at June 12, 2020 16:53