CPI-613

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

Identification

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Name
CPI-613
Accession Number
DB12109
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
Categories
UNII
E76113IR49
CAS number
95809-78-2
Weight
Average: 388.58
Monoisotopic: 388.15307249
Chemical Formula
C22H28O2S2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24770514
PubChem Substance
347828410
ChemSpider
28189062
ChEMBL
CHEMBL3186849

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentAcinar Cell Adenocarcinoma of the Pancreas / Duct Cell Adenocarcinoma of the Pancreas / Recurrent Pancreatic Cancer / Stage IV Pancreatic Cancer1
1CompletedTreatmentAcinar Cell Adenocarcinoma of the Pancreas / Duct Cell Adenocarcinoma of the Pancreas / Recurrent Pancreatic Cancer / Stage III Pancreatic Cancer / Stage IV Pancreatic Cancer1
1CompletedTreatmentAdult Acute Myeloid Leukemia With 11q23 (MLL) Abnormalities / Adult Acute Myeloid Leukemia With Del(5q) / Adult Acute Myeloid Leukemia With Inv(16)(p13;q22) / Adult Acute Myeloid Leukemia With T(15;17)(q22;q12) / Adult Acute Myeloid Leukemia With T(16;16)(p13;q22) / Adult Acute Myeloid Leukemia With T(8;21)(q22;q22) / Recurrent Adult Acute Myeloid Leukemia1
1CompletedTreatmentAdvanced Hematologic Malignancies1
1CompletedTreatmentAdvanced Malignancies / Cancer, Advanced / Malignant Lymphomas / Metastatic Cancers / Tumors, Solid1
1CompletedTreatmentRefractory Small cell lung cancer1
1RecruitingTreatmentAdult Lymphocyte Depletion Hodgkin Lymphoma / Adult Lymphocyte Predominant Hodgkin Lymphoma / Adult Mixed Cellularity Hodgkin Lymphoma / Adult Nasal Type Extranodal NK/T-Cell Lymphoma / Adult Nodular Sclerosis Hodgkin Lymphoma / Anaplastic Large Cell Lymphoma / Angioimmunoblastic T-Cell Lymphoma / Hepatosplenic T-Cell Lymphoma / Noncutaneous Extranodal Lymphoma / Peripheral T-Cell Lymphoma (PTCL) / Recurrent Adult Acute Lymphoblastic Leukemia / Recurrent Adult Hodgkin's Lymphoma / Recurrent Adult T-Cell Leukemia/Lymphoma / Recurrent Cutaneous T-Cell Non-Hodgkin Lymphoma / Recurrent Mycosis Fungoides/Sezary Syndrome / T-cell Adult Acute Lymphoblastic Leukemia / T-Cell Large Granular Lymphocyte Leukemia1
1RecruitingTreatmentMalignant Neoplasm of Pancreas / Pancreatic Cancer Metastatic1
1RecruitingTreatmentMucinous Adenocarcinoma of the Colon / Mucinous Adenocarcinoma of the Rectum / Recurrent Colon Cancer / Recurrent Rectal Cancer / Signet Ring Adenocarcinoma of the Colon / Signet Ring Adenocarcinoma of the Rectum / Stage IIIA Colon Cancer / Stage IIIA Rectal Cancer / Stage IIIB Colon Cancer / Stage IIIB Rectal Cancer / Stage IIIC Colon Cancer / Stage IIIC Rectal Cancer / Stage IVA Colon Cancer / Stage IVA Rectal Cancer / Stage IVB Colon Cancer / Stage IVB Rectal Cancer1
1TerminatedTreatmentB-cell Adult Acute Lymphoblastic Leukemia / B-Cell Chronic Lymphocytic Leukemia / Chronic Lymphocytic Leukemia (CLL) - Refractory / Cutaneous B-Cell Non-Hodgkin Lymphoma / Extranodal Marginal Zone B-cell Lymphoma of Mucosa-associated Lymphoid Tissue / Intraocular Lymphoma / Nodal marginal zone B-cell lymphomas / Recurrent Adult Acute Lymphoblastic Leukemia / Recurrent Adult Burkitt Lymphoma / Recurrent Adult Diffuse Large Cell Lymphoma / Recurrent Adult Diffuse Mixed Cell Lymphoma / Recurrent Adult Diffuse Small Cleaved Cell Lymphoma / Recurrent Adult Grade III Lymphomatoid Granulomatosis / Recurrent Adult Immunoblastic Large Cell Lymphoma / Recurrent Adult Lymphoblastic Lymphoma / Recurrent Grade 1 Follicular Lymphoma / Recurrent Grade 2 Follicular Lymphoma / Recurrent Grade 3 Follicular Lymphoma / Recurrent Mantle Cell Lymphoma / Recurrent Marginal Zone Lymphoma / Recurrent Mycosis Fungoides/Sezary Syndrome / Recurrent Small Lymphocytic Lymphoma / Refractory Hairy Cell Leukemia / Small Intestine Lymphoma / Splenic Marginal Zone Lymphoma / Testicular Lymphoma / Waldenström's Macroglobulinemia (WM)1
1, 2CompletedTreatmentAdult Primary Cholangiocellular Carcinoma / Advanced Adult Primary Liver Cancer / Cholangiocarcinoma of the Extrahepatic Bile Duct / Cholangiocarcinoma of the Gallbladder / Localized Unresectable Adult Primary Liver Cancer / Metastatic Extrahepatic Bile Duct Cancer / Recurrent Adult Primary Liver Cancer / Recurrent Extrahepatic Bile Duct Cancer / Unresectable Extrahepatic Bile Duct Cancer1
1, 2TerminatedTreatmentCarcinoma, Pancreatic / Malignancies / Malignant Neoplasm of Pancreas1
1, 2WithdrawnTreatmentStage IIIB Non-Small Cell Lung Cancer AJCC v7 / Stage IV Non-Small Cell Lung Cancer AJCC v71
1, 2WithdrawnTreatmentUntreated Adult Acute Myeloid Leukemia1
2Active Not RecruitingTreatmentGranulocytic Sarcoma / Recurrent Adult Acute Myeloid Leukemia1
2RecruitingTreatmentLeukemias / Malignant Lymphomas1
2SuspendedTreatmentPreviously Treated Myelodysplastic Syndromes1
2TerminatedTreatmentMalignancies1
2WithdrawnTreatmentLeukemia Acute Myeloid Leukemia (AML) / Myelodysplastic Syndromes (MDS)1
2WithdrawnTreatmentPancreatic Adenocarcinoma Metastatic1
2WithdrawnTreatmentPancreatic Ductal Adenocarcinoma1
3RecruitingTreatmentPancreatic Cancer Metastatic1
3RecruitingTreatmentRelapsed/Refractory Acute Myeloid Leukemia1

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

Taxonomy

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
Medium-chain fatty acid / Thia fatty acid / Monocyclic benzene moiety / Benzenoid / Sulfenyl compound / Thioether / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Dialkylthioether
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:22 / Updated on November 02, 2018 07:20