Ganetespib

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
Ganetespib
Accession Number
DB12047
Type
Small Molecule
Groups
Investigational
Description

Ganetespib is under investigation for the treatment of BREAST CANCER, Small Cell Lung Cancer, Acute Myeloid Leukaemia, and Myelodysplastic Syndrome.

Structure
Thumb
Synonyms
Not Available
External IDs
STA 9090 / STA-9090
Categories
UNII
2E8412Y946
CAS number
888216-25-9
Weight
Average: 364.3978
Monoisotopic: 364.153540526
Chemical Formula
C20H20N4O3
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
4-[5-hydroxy-4-(1-methyl-1H-indol-5-yl)-4H-1,2,4-triazol-3-yl]-6-(propan-2-yl)benzene-1,3-diol
SMILES
CC(C)C1=CC(C2=NN=C(O)N2C2=CC=C3N(C)C=CC3=C2)=C(O)C=C1O

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
23624255
PubChem Substance
347828358
ChemSpider
28189074
BindingDB
50439621
ChEMBL
CHEMBL2103879
HET
TUH
PDB Entries
3tuh

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentAdenocarcinomas of the Gastroesophageal Junction / Esophageal Cancers / Malignant Neoplasm of the Cervical Esophagus / Malignant Neoplasm of the Thoracic Esophagus / Stage IIA Esophageal Cancer AJCC v7 / Stage IIB Esophageal Cancer AJCC v7 / Stage IIIA Esophageal Cancer AJCC v7 / Stage IIIB Esophageal Cancer AJCC v7 / Stage IIIC Esophageal Cancer AJCC v71
1Active Not RecruitingTreatmentAdvanced Lung Cancer1
1CompletedTreatmentAcute Lymphoblastic Leukaemias (ALL) / All / Blast-phase Chronic Myelogenous Leukemia / CML / Leukemia Acute Myeloid Leukemia (AML)1
1CompletedTreatmentCML / Leukemia Acute Myeloid Leukemia (AML) / Myeloproliferative Disorders / Smith-Magenis Syndrome1
1CompletedTreatmentHepatocellular,Carcinoma1
1CompletedTreatmentHer2-Positive Breast Cancer / Male Breast Cancer / Recurrent Breast Cancer / Stage IIIA Breast Cancer / Stage IIIB Breast Cancer / Stage IIIC Breast Cancer / Stage IV Breast Cancer1
1CompletedTreatmentMultiple Myeloma (MM)1
1CompletedTreatmentRectal Carcinoma1
1CompletedTreatmentSolid Tumor Malignancies1
1CompletedTreatmentTumors, Solid1
1TerminatedTreatmentNeoplasms1
1TerminatedTreatmentStage I Hypopharyngeal Squamous Cell Carcinoma / Stage I Laryngeal Squamous Cell Carcinoma / Stage I Oral Cavity Squamous Cell Carcinoma / Stage I Oropharyngeal Squamous Cell Carcinoma / Stage II Hypopharyngeal Squamous Cell Carcinoma / Stage II Laryngeal Squamous Cell Carcinoma / Stage II Oral Cavity Squamous Cell Carcinoma / Stage II Oropharyngeal Squamous Cell Carcinoma / Stage III Hypopharyngeal Squamous Cell Carcinoma / Stage III Laryngeal Squamous Cell Carcinoma / Stage III Oral Cavity Squamous Cell Carcinoma / Stage III Oropharyngeal Squamous Cell Carcinoma / Stage IVA Hypopharyngeal Squamous Cell Carcinoma / Stage IVA Laryngeal Squamous Cell Carcinoma / Stage IVA Oral Cavity Squamous Cell Carcinoma / Stage IVA Oropharyngeal Squamous Cell Carcinoma1
1Unknown StatusTreatmentTumors, Solid1
1, 2Active Not RecruitingTreatmentLung Cancer - Malignant Pleural Mesothelioma1
1, 2CompletedTreatmentHigh Risk Myelodysplastic Syndrome / Leukemia Acute Myeloid Leukemia (AML)1
1, 2CompletedTreatmentMalignant Peripheral Nerve Sheath Tumour (MPNST) / Sarcomas1
1, 2TerminatedTreatmentFallopian Tube Cancer / Ovarian Epithelial Cancer / Primary Peritoneal Cancer1
1, 2TerminatedTreatmentLung Cancer Small Cell Lung Cancer (SCLC) / Malignancies1
1, 2TerminatedTreatmentRecurrent Fallopian Tube Cancer / Recurrent Ovarian Epithelial Cancer / Recurrent Primary Peritoneal Cavity Cancer1
2Active Not RecruitingTreatmentMelanoma1
2CompletedTreatmentAdenocarcinoma of the Prostate / Hormone-Resistant Prostate Cancer / Recurrent Prostate Cancer / Stage IV Prostate Cancer1
2CompletedTreatmentCancer, Breast2
2CompletedTreatmentCancer, Breast / ER/Progressive Response (PR) + Refractory to Prior Hormonal Treatment / HER-2 Positive Breast Cancer / Triple Negative Breast Cancer (TNBC)1
2CompletedTreatmentEsophagogastric Cancer1
2CompletedTreatmentGastrointestinal Stromal Tumors1
2CompletedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)2
2CompletedTreatmentLung Cancer Small Cell Lung Cancer (SCLC)1
2CompletedTreatmentMalignant Neoplasm of Colon / Rectal Carcinoma1
2CompletedTreatmentOcular Melanoma1
2RecruitingTreatmentCancer of the Ovary / Fallopian Tube Cancer / Primary Peritoneal Carcinoma1
2RecruitingTreatmentCancer, Breast / Neoplasms, Breast / Tumors, Breast1
2TerminatedTreatmentAdenocarcinoma of the Pancreas / Recurrent Pancreatic Cancer / Stage IV Pancreatic Cancer1
3TerminatedTreatmentAdvanced Non-Small Cell Lung Cancer / Metastatic Non-Small Cell Lung Cancer / Non-Small Cell Lung Cancer Stage IIIB / Non-Small-Cell Lung Adenocarcinoma1
Not AvailableWithdrawnTreatmentCancer, Breast1

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 Solubility0.221 mg/mLALOGPS
logP3.74ALOGPS
logP3.74ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)8.13ChemAxon
pKa (Strongest Basic)1.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.33 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity124.91 m3·mol-1ChemAxon
Polarizability37.96 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

Taxonomy

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
Aryl 1,2,4-triazol-3-one / Phenyltriazole / Phenyl-1,2,4-triazole / N-alkylindole / Phenylpropane / Cumene / Indole / Indole or derivatives / Resorcinol / 1-hydroxy-2-unsubstituted benzenoid
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:15 / Updated on June 04, 2019 07:31