Epacadostat
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Epacadostat
- DrugBank Accession Number
- DB11717
- Background
Epacadostat has been used in trials studying the treatment of HL, Melanoma, Glioblastoma, Mucosal Melanoma, and Ovarian Carcinoma, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 438.23
Monoisotopic: 436.991714 - Chemical Formula
- C11H13BrFN7O4S
- Synonyms
- Epacadostat
- Epacadostatum
- External IDs
- INCB 024360
- INCB-024360
- INCB024360
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AIndoleamine 2,3-dioxygenase 1 inhibitorHumans - 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. View sample adverse effects data in our new Data Library!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.
Drug Interaction Integrate drug-drug
interactions in your softwareAmbroxol The risk or severity of methemoglobinemia can be increased when Epacadostat is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when Epacadostat is combined with Articaine. Benzocaine The risk or severity of methemoglobinemia can be increased when Epacadostat is combined with Benzocaine. Benzyl alcohol The risk or severity of methemoglobinemia can be increased when Epacadostat is combined with Benzyl alcohol. Bupivacaine The risk or severity of methemoglobinemia can be increased when Epacadostat is combined with Bupivacaine. - Food Interactions
- Not Available
Categories
- ATC Codes
- L01XX58 — Epacadostat
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Fluorobenzenes
- Alternative Parents
- Secondary alkylarylamines / Bromobenzenes / Sulfuric acid diamides / Imidolactams / Aryl fluorides / Aryl bromides / Heteroaromatic compounds / Furazans / Azacyclic compounds / Amidines show 5 more
- Substituents
- Amidine / Amine / Aromatic heteromonocyclic compound / Aryl bromide / Aryl fluoride / Aryl halide / Azacycle / Azole / Bromobenzene / Fluorobenzene show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 71596A9R13
- CAS number
- 1204669-58-8
- InChI Key
- FBKMWOJEPMPVTQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
- IUPAC Name
- (Z)-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
- SMILES
- NS(=O)(=O)NCCNC1=NON=C1\C(NC1=CC=C(F)C(Br)=C1)=N\O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 91826917
- PubChem Substance
- 347828080
- ChemSpider
- 34448418
- BindingDB
- 50126143
- ChEMBL
- CHEMBL3545369
- ZINC
- ZINC000113208009
- PDBe Ligand
- BBJ
- Wikipedia
- Epacadostat
- PDB Entries
- 5wn8 / 6e40 / 6ic2 / 6vkg
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data3 Active Not Recruiting Treatment Head And Neck Cancer 1 somestatus stop reason just information to hide 3 Active Not Recruiting Treatment Renal Cell Carcinoma (RCC) 1 somestatus stop reason just information to hide 3 Completed Treatment Melanoma 1 somestatus stop reason just information to hide 3 Completed Treatment Urothelial Cancer 2 somestatus stop reason just information to hide 3 Terminated Treatment Lung Cancer 1 somestatus stop reason just 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
Property Value Source Water Solubility 0.419 mg/mL ALOGPS logP 1.43 ALOGPS logP 0.089 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 5.6 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 167.76 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 93.53 m3·mol-1 Chemaxon Polarizability 35.25 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No 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 splash10-000i-0000900000-8c489745f7491f714b32 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0004900000-77ce55857917985de7d1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2003900000-0c3210a546652a3c3b3a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-2934100000-cdd7bd4bfa8cc851e787 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-8559300000-f96a46d214107b6064d5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9246000000-4446e495927fc92a7836 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.01714 predictedDeepCCS 1.0 (2019) [M+H]+ 173.37514 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.95169 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIndoleamine 2,3-dioxygenase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the first and rate limiting step of the catabolism of the essential amino acid tryptophan along the kynurenine pathway (PubMed:17671174). Involved in the peripheral immune tolerance, contributing to maintain homeostasis by preventing autoimmunity or immunopathology that would result from uncontrolled and overreacting immune responses (PubMed:25691885). Tryptophan shortage inhibits T lymphocytes division and accumulation of tryptophan catabolites induces T-cell apoptosis and differentiation of regulatory T-cells (PubMed:25691885). Acts as a suppressor of anti-tumor immunity (PubMed:14502282, PubMed:23103127, PubMed:25157255, PubMed:25691885). Limits the growth of intracellular pathogens by depriving tryptophan (PubMed:25691885). Protects the fetus from maternal immune rejection (PubMed:25691885)
- Specific Function
- electron transfer activity
- Gene Name
- IDO1
- Uniprot ID
- P14902
- Uniprot Name
- Indoleamine 2,3-dioxygenase 1
- Molecular Weight
- 45325.89 Da
References
- 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 20, 2016 20:42 / Updated at August 26, 2024 19:23