Napabucasin

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
Napabucasin
Accession Number
DB12155
Type
Small Molecule
Groups
Investigational
Description

Napabucasin has been investigated for the treatment of Colorectal Carcinoma.

Structure
Thumb
Synonyms
Not Available
External IDs
BBI-608 / BBI608
Categories
Not Available
UNII
Z1HHM49K7O
CAS number
83280-65-3
Weight
Average: 240.214
Monoisotopic: 240.042258738
Chemical Formula
C14H8O4
InChI Key
DPHUWDIXHNQOSY-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3
IUPAC Name
2-acetyl-4H,9H-naphtho[2,3-b]furan-4,9-dione
SMILES
CC(=O)C1=CC2=C(O1)C(=O)C1=CC=CC=C1C2=O

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
10331844
PubChem Substance
347828449
ChemSpider
8507304
ChEMBL
CHEMBL64130

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentAdvanced Solid Tumors / Malignancies1
1Active Not RecruitingTreatmentPancreatic Adenocarcinoma Metastatic1
1CompletedTreatmentADME / Healthy Volunteers1
1CompletedTreatmentDrug-drug Interactions1
1CompletedTreatmentHepatocellular,Carcinoma1
1CompletedTreatmentMalignancies, Hematologic1
1CompletedTreatmentMetastatic Colorectal Cancers1
1, 2Active Not RecruitingTreatmentAdvanced Gastrointestinal Cancers1
1, 2Active Not RecruitingTreatmentCancer, Advanced Malignancies1
1, 2Active Not RecruitingTreatmentHepatocellular,Carcinoma1
1, 2Active Not RecruitingTreatmentLung Cancer Non-Small Cell Cancer (NSCLC) / Malignant Pleural Mesothelioma (MPM)1
1, 2Active Not RecruitingTreatmentMalignancies1
1, 2CompletedTreatmentGlioblastomas1
1, 2RecruitingTreatmentMalignancies1
1, 2RecruitingTreatmentMetastatic Colorectal Cancers1
2Active Not RecruitingTreatmentColorectal Cancers1
2RecruitingTreatmentMetastatic Colorectal Cancers1
3Active Not RecruitingTreatmentColorectal Cancers1
3Active Not RecruitingTreatmentGastroesophageal Junction Cancer / Malignant Neoplasm of Stomach1
3Active Not RecruitingTreatmentPancreatic Ductal Carcinoma1
3CompletedTreatmentCarcinoma, Colorectal1
3RecruitingTreatmentPancreatic Cancer Metastatic1
3RecruitingTreatmentPreviously Treated Metastatic Colorectal Cancer1
3TerminatedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)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 Solubility0.115 mg/mLALOGPS
logP2.68ALOGPS
logP1.46ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)13.98ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area64.35 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity63.82 m3·mol-1ChemAxon
Polarizability23.91 Å3ChemAxon
Number of Rings3ChemAxon
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 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 naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Naphthofurans
Sub Class
Not Available
Direct Parent
Naphthofurans
Alternative Parents
Naphthalenes / Aryl alkyl ketones / Heteroaromatic compounds / Furans / Oxacyclic compounds / Organic oxides / Hydrocarbon derivatives / Aldehydes
Substituents
Naphthofuran / Naphthalene / Aryl alkyl ketone / Aryl ketone / Benzenoid / Heteroaromatic compound / Furan / Ketone / Oxacycle / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:29 / Updated on June 04, 2019 07:33