Napabucasin
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Napabucasin
- DrugBank Accession Number
- DB12155
- Background
Napabucasin has been investigated for the treatment of Colorectal Carcinoma.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 240.214
Monoisotopic: 240.042258738 - Chemical Formula
- C14H8O4
- Synonyms
- Napabucasin
- External IDs
- BBI-608
- BBI608
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- Aldehyde / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Benzenoid / Furan / Heteroaromatic compound / Hydrocarbon derivative / Ketone / Naphthalene
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Z1HHM49K7O
- CAS number
- 83280-65-3
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10331844
- PubChem Substance
- 347828449
- ChemSpider
- 8507304
- ChEMBL
- CHEMBL64130
- ZINC
- ZINC000013306865
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Colorectal Cancer 1 3 Completed Treatment Colorectal Carcinoma (CRC) 1 3 Completed Treatment Gastric Cancer / Gastroesophageal Junction Cancer 1 3 Completed Treatment Pancreatic Ductal Adenocarcinoma (PDAC) 1 3 Terminated Treatment Non-Small Cell Lung Carcinoma 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
Property Value Source Water Solubility 0.115 mg/mL ALOGPS logP 2.68 ALOGPS logP 1.46 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 13.98 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 64.35 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 63.82 m3·mol-1 Chemaxon Polarizability 23.91 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-06tf-4690000000-79b41673cf79b949858f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-f124058fef6bfbc3c325 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000j-0690000000-be5ae50a0f93c420f50b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-b43b7703b5abde66fb2e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000b-0980000000-b0cde8973cf0516cc957 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-9830000000-b7ac749265dffc66d9f3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0910000000-b387b3de7d147b7d2983 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.00085 predictedDarkChem Lite v0.1.0 [M-H]- 152.6786 predictedDeepCCS 1.0 (2019) [M+H]+ 163.49085 predictedDarkChem Lite v0.1.0 [M+H]+ 155.07417 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.53485 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.02293 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:29 / Updated at February 21, 2021 18:53