Ganetespib

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
Thumb
Weight
Average: 364.3978
Monoisotopic: 364.153540526
Chemical Formula
C20H20N4O3
Synonyms
  • Ganetespib
External IDs
  • STA 9090
  • STA-9090
  • STA9090

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
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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 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
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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
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
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentAdvanced Non Small Cell Lung Cancer (NSCLC) / Metastatic Non-Small Cell Lung Cancer / Non-Small-Cell Lung Adenocarcinoma / Stage IIIB Non Small Cell Lung Cancer1
2Active Not RecruitingTreatmentFallopian Tubes Cancer / Ovarian Cancer / Primary Peritoneal Carcinoma1
2CompletedTreatmentAdenocarcinoma of the Prostate / Hormone Resistant Prostate Cancer / Prostate Cancer - Recurrent / Stage IV Prostate Cancer1
2CompletedTreatmentBreast Cancer2
2CompletedTreatmentBreast Cancer / Breast Cancer (Triple Negative Breast Cancer (TNBC)) / ER/Progressive Response (PR) + Refractory to Prior Hormonal Treatment / HER2/Neu-positive Breast Cancer1
2CompletedTreatmentGastrointestinal Stromal Tumor (GIST)1
2CompletedTreatmentMalignant Neoplasm of Colon / Rectal Carcinoma1
2CompletedTreatmentNon-Small Cell Lung Carcinoma (NSCLC)2
2CompletedTreatmentOcular Melanoma1
2CompletedTreatmentOesophago-gastric Cancer1

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 Solubility0.129 mg/mLALOGPS
logP3.81ALOGPS
logP4.14ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.53ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.09 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity102.65 m3·mol-1ChemAxon
Polarizability37.83 Å3ChemAxon
Number of Rings4ChemAxon
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 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 on October 20, 2016 21:15 / Updated on February 21, 2021 18:53