Ganetespib
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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
- Ganetespib
- DrugBank Accession Number
- DB12047
- Background
Ganetespib is under investigation for the treatment of BREAST CANCER, Small Cell Lung Cancer, Acute Myeloid Leukaemia, and Myelodysplastic Syndrome.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 364.3978
Monoisotopic: 364.153540526 - Chemical Formula
- C20H20N4O3
- Synonyms
- Ganetespib
- External IDs
- STA 9090
- STA-9090
- STA9090
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 aryl 1,2,4-triazolones. These are aromatic heterocyclic compounds containing a 1,2,4-triazolone moiety that is substituted at the 5-position with an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Triazoles
- Direct Parent
- Aryl 1,2,4-triazolones
- Alternative Parents
- Phenyl-1,2,4-triazoles / N-alkylindoles / Phenylpropanes / Indoles / Cumenes / Resorcinols / 1-hydroxy-2-unsubstituted benzenoids / N-methylpyrroles / Heteroaromatic compounds / Azacyclic compounds show 4 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Aryl 1,2,4-triazol-3-one / Azacycle / Benzenoid / Cumene / Heteroaromatic compound / Hydrocarbon derivative / Indole / Indole or derivatives show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2E8412Y946
- CAS number
- 888216-25-9
- InChI Key
- RVAQIUULWULRNW-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
- IUPAC Name
- 3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
- SMILES
- CC(C)C1=C(O)C=C(O)C(=C1)C1=NNC(=O)N1C1=CC2=C(C=C1)N(C)C=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23624255
- PubChem Substance
- 347828358
- ChemSpider
- 28189074
- BindingDB
- 50439621
- ChEMBL
- CHEMBL2103879
- ZINC
- ZINC000043130413
- PDBe Ligand
- TUH
- PDB Entries
- 3tuh / 6lsz
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Terminated Treatment Metastatic Non-Small Cell Lung Cancer / Non-Small-Cell Lung Adenocarcinoma / Stage IIIB Non-Small Cell Lung Cancer / Stage IV Non-small Cell Lung Cancer (NSCLC) 1 2 Active Not Recruiting Treatment Breast Cancer 1 2 Completed Treatment Adenocarcinoma of Prostate / Hormone Resistant Prostate Cancer / Recurrent Prostate Cancer / Stage IV Prostate Cancer 1 2 Completed Treatment Breast Cancer 1 2 Completed Treatment Breast Cancer / ER/Progressive Response (PR) + Refractory to Prior Hormonal Treatment / HER2/Neu-positive Breast Cancer / Triple-Negative Breast Cancer 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 0.129 mg/mL ALOGPS logP 3.81 ALOGPS logP 4.14 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 8.53 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 90.09 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 102.65 m3·mol-1 Chemaxon Polarizability 37.83 Å3 Chemaxon Number of Rings 4 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-6d254205c086c243103e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-99f0b52205c6b2ffe1ef Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-e3fffdb33ca60ed62c04 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9002000000-0c24e9f8e065e177a3f1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ads-0967000000-6d71bcbd62a1255d8290 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0149000000-0efa062bf6febafb0386 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]- 182.93385 predictedDeepCCS 1.0 (2019) [M+H]+ 185.48839 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.69498 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:15 / Updated at February 21, 2021 18:53