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
Structure for TD-139 (DB12895)
- Weight
- Average: 648.64
Monoisotopic: 648.18138945 - Chemical Formula
- C28H30F2N6O8S
- Synonyms
- Not Available
- External IDs
- TD139
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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 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
- External Links
- 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
Phase Status Purpose Conditions Count 2 Recruiting Treatment Idiopathic Pulmonary Fibrosis (IPF) 1 1, 2 Active Not Recruiting Treatment Coronavirus Disease 2019 (COVID‑19) 1 1, 2 Completed Treatment Idiopathic Pulmonary Fibrosis (IPF) 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
Property Value Source Water Solubility 0.774 mg/mL ALOGPS logP 0.58 ALOGPS logP 1.05 ChemAxon logS -2.9 ALOGPS pKa (Strongest Acidic) 12.54 ChemAxon pKa (Strongest Basic) 0.021 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 12 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 201.26 Å2 ChemAxon Rotatable Bond Count 8 ChemAxon Refractivity 174.77 m3·mol-1 ChemAxon Polarizability 64.93 Å3 ChemAxon Number of Rings 6 ChemAxon Bioavailability 0 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created on October 21, 2016 01:04 / Updated on June 12, 2020 16:53