NAV

Devimistat

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

Identification

Generic Name
Devimistat
DrugBank Accession Number
DB12109
Background

Devimistat (CPI-613) has been used in trials studying the treatment of Cancer, Lymphoma, Solid Tumors, Advanced Cancer, and Pancreatic Cancer, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 388.58
Monoisotopic: 388.15307249
Chemical Formula
C22H28O2S2
Synonyms
  • 6,8-bis-benzylsulfanyl-octanoic acid
  • 6,8-bis(benzylthio)octanoic acid
  • Octanoic acid, 6,8-bis((phenylmethyl)thio)-
External IDs
  • CPI 613
  • CPI-613
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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.
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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Medium-chain fatty acids
Alternative Parents
Thia fatty acids / Benzene and substituted derivatives / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dialkylthioether / Hydrocarbon derivative / Medium-chain fatty acid / Monocarboxylic acid or derivatives / Monocyclic benzene moiety
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
E76113IR49
CAS number
95809-78-2
InChI Key
ZYRLHJIMTROTBO-UHFFFAOYSA-N
InChI
InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)
IUPAC Name
6,8-bis(benzylsulfanyl)octanoic acid
SMILES
OC(=O)CCCCC(CCSCC1=CC=CC=C1)SCC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
24770514
PubChem Substance
347828410
ChemSpider
28189062
ChEMBL
CHEMBL3186849
Wikipedia
Devimistat

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatmentPancreatic Metastatic Cancer1
3TerminatedTreatmentRelapsed or Refractory Acute Myeloid Leukemia (AML)1
2Active Not RecruitingTreatmentLeukemias / Lymphoma1
2CompletedTreatmentGranulocytic Sarcoma / Recurrent Adult Acute Myeloid Leukemia1
2Not Yet RecruitingTreatmentGranulocytic Sarcoma / Refractory Acute Myeloid Leukemia (AML) / Relapsed Acute Myelogenous Leukemia (AML)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 Solubility6.99e-05 mg/mLALOGPS
logP5.59ALOGPS
logP6.22Chemaxon
logS-6.7ALOGPS
pKa (Strongest Acidic)4.47Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity114.56 m3·mol-1Chemaxon
Polarizability45.88 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9142000000-23d7ffd7184c4866b804
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kv-1198000000-b2ae56cb5d6b0e56b36b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0739000000-d537206cf2bd7c386e74
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0941000000-6d9571e4327fbf09e4e1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-5196000000-a525689bfa6fda548e67
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9363000000-a81cf107cbe3516cf067
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1961000000-9384989e2b2a3ac20c0a
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]-189.35582
predicted
DeepCCS 1.0 (2019)
[M+H]+191.74475
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.08766
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:22 / Updated at December 01, 2022 11:27