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
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

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
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 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
PhaseStatusPurposeConditionsCount
3CompletedTreatmentPancreatic Metastatic Cancer1
3TerminatedTreatmentRelapsed or Refractory Acute Myeloid Leukemia (AML)1
2Active Not RecruitingTreatmentGranulocytic Sarcoma / Recurrent Adult Acute Myeloid Leukemia1
2RecruitingTreatmentAdvanced Biliary Tract Carcinoma / Advanced Colorectal Carcinoma / Advanced Gastroesophageal Junction Adenocarcinoma / Advanced Lung Adenocarcinoma / Advanced Malignant Solid Tumor / Advanced Ovarian Carcinoma / Advanced Pancreatic Carcinoma / Advanced transitional cell carcinoma / Clinical Stage III Gastroesophageal Junction Adenocarcinoma AJCC v8 / Clinical Stage IV Gastroesophageal Junction Adenocarcinoma AJCC v8 / Metastatic Biliary Tract Carcinoma / Metastatic Gastroesophageal Junction Adenocarcinoma / Metastatic Lung Adenocarcinomas / Metastatic Ovarian carcinoma / Metastatic pancreatic endocrine carcinoma / Metastatic Ureter Urothelial Carcinoma / Refractory Biliary Tract Carcinoma / Refractory Colorectal Carcinoma / Refractory Gastroesophageal Junction Adenocarcinoma / Refractory Lung Adenocarcinoma / Refractory Ovarian Carcinoma / Refractory Pancreatic Carcinoma / Refractory Urothelial Carcinoma / Stage II Pancreatic Cancer AJCC v8 / Stage III Colorectal Cancer AJCC v8 / Stage III Lung Cancer AJCC v8 / Stage III Ovarian Cancer AJCC v8 / Stage III Pancreatic Cancer AJCC v8 / Stage IV Colorectal Cancer / Stage IV Colorectal Cancer AJCC v8 / Stage IV Lung Cancer AJCC v8 / Stage IV Ovarian Cancer AJCC v8 / Stage IV Pancreatic Cancer AJCC v81
2RecruitingTreatmentCutaneous T-Cell Lymphoma Recurrent / Non-Hodgkin's Lymphoma (NHL) / Refractory T-Cell Lymphoma1
2RecruitingTreatmentLeukemias / Lymphoma1
2TerminatedTreatmentCancer1
2TerminatedTreatmentPreviously treated Myelodysplastic Syndromes (MDS)1
2WithdrawnTreatmentAcute Myeloid Leukemia / Myelodysplastic Syndrome1
2WithdrawnTreatmentPancreatic Adenocarcinoma Metastatic1

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

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