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Olitigaltin

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

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Data Packages
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Identification

Generic Name
Olitigaltin
DrugBank Accession Number
DB12895
Background

Olitigaltin 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
  • Bis-(3-deoxy-3-(4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl)-B-D-galactopyranosyl) sulfane
External IDs
  • GB 0139
  • GB-0139
  • GB0139
  • TD 139
  • TD-139
  • TD139
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AGalectin-3
inhibitor
Humans
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
ChEMBL
CHEMBL4297442
ZINC
ZINC000208938373
PDBe Ligand
TD2
PDB Entries
4y24 / 5e89 / 5h9p / 5h9q / 7cxa / 7cxb / 7cxc / 7cxd

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2CompletedTreatmentIdiopathic Pulmonary Fibrosis (IPF)1somestatusstop reasonjust information to hide
1, 2CompletedTreatmentIdiopathic Pulmonary Fibrosis (IPF)1somestatusstop reasonjust information to hide
1, 2RecruitingTreatmentCoronavirus Disease 2019 (COVID‑19)1somestatusstop reasonjust information to hide

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/MSsplash10-0002-0000009000-fc5d8ccf5ceda5b5fea1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-1000009000-0c74fb457f439650009f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-0000109000-473dc6cd07f1aad41918
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4m-1229517000-f0346c41b1fb52e61d1c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gba-3009206000-3aa2bad6f5c210ef90db
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-0229012000-5e6bb76889b5cc42b88e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-225.7337
predicted
DeepCCS 1.0 (2019)
[M+H]+227.65007
predicted
DeepCCS 1.0 (2019)
[M+Na]+233.9763
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Galectin-3
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Galactose-specific lectin which binds IgE. May mediate with the alpha-3, beta-1 integrin the stimulation by CSPG4 of endothelial cells migration. Together with DMBT1, required for terminal differentiation of columnar epithelial cells during early embryogenesis (By similarity). In the nucleus: acts as a pre-mRNA splicing factor. Involved in acute inflammatory responses including neutrophil activation and adhesion, chemoattraction of monocytes macrophages, opsonization of apoptotic neutrophils, and activation of mast cells. Together with TRIM16, coordinates the recognition of membrane damage with mobilization of the core autophagy regulators ATG16L1 and BECN1 in response to damaged endomembranes
Specific Function
Carbohydrate binding
Gene Name
LGALS3
Uniprot ID
P17931
Uniprot Name
Galectin-3
Molecular Weight
26152.165 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at October 21, 2016 01:04 / Updated at August 27, 2024 19:16