NAV

Epacadostat

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

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
3D
Similar Structures
Weight
Average: 438.23
Monoisotopic: 436.991714
Chemical Formula
C11H13BrFN7O4S
Synonyms
  • Epacadostat
  • Epacadostatum
External IDs
  • INCB 024360
  • INCB-024360
  • INCB024360
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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
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 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.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Epacadostat is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Epacadostat is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Epacadostat is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Epacadostat is combined with Benzyl alcohol.
BupivacaineThe 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
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 Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentHead And Neck Cancer1
3Active Not RecruitingTreatmentRenal Cell Carcinoma (RCC)1
3CompletedTreatmentMelanoma1
3CompletedTreatmentUrothelial Cancer2
3TerminatedTreatmentLung Cancer1

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 Solubility0.419 mg/mLALOGPS
logP1.43ALOGPS
logP0.089Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)5.6Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area167.76 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity93.53 m3·mol-1Chemaxon
Polarizability35.25 Å3Chemaxon
Number of Rings2Chemaxon
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/MSsplash10-000i-0000900000-8c489745f7491f714b32
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0004900000-77ce55857917985de7d1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2003900000-0c3210a546652a3c3b3a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2934100000-cdd7bd4bfa8cc851e787
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-8559300000-f96a46d214107b6064d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9246000000-4446e495927fc92a7836
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]-171.01714
predicted
DeepCCS 1.0 (2019)
[M+H]+173.37514
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.95169
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:42 / Updated at January 14, 2023 19:02