Onalespib

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Onalespib
DrugBank Accession Number
DB06306
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 409.53
Monoisotopic: 409.23654187
Chemical Formula
C24H31N3O3
Synonyms
  • Onalespib
External IDs
  • AT13387
  • ATI-13387X
  • ATI13387X

Pharmacology

Indication

Investigated for use/treatment in cancer/tumors (unspecified).

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Medicalerrors
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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 salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Salicylamides
Alternative Parents
Benzamides / Cumenes / Isoindoles / Isoindolines / Phenylpropanes / Benzoyl derivatives / Resorcinols / N-methylpiperazines / Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids
show 8 more
Substituents
1,4-diazinane / 1-hydroxy-2-unsubstituted benzenoid / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzoyl / Carboxamide group
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Q7Y33N57ZZ
CAS number
912999-49-6
InChI Key
IFRGXKKQHBVPCQ-UHFFFAOYSA-N
InChI
InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
IUPAC Name
4-{5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole-2-carbonyl}-6-(propan-2-yl)benzene-1,3-diol
SMILES
CC(C)C1=CC(C(=O)N2CC3=CC=C(CN4CCN(C)CC4)C=C3C2)=C(O)C=C1O

References

General References
Not Available
ChemSpider
10129992
BindingDB
50005782
ChEBI
140592
ChEMBL
CHEMBL1214827
ZINC
ZINC000043208226
PDBe Ligand
XJX
PDB Entries
2xjx

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentGastrointestinal Stromal Tumors (GISTs)1
2TerminatedTreatmentRecurrent Anaplastic Large Cell Lymphoma / Recurrent Diffuse Large B-Cell Lymphoma / Recurrent Mantle Cell Lymphoma / Recurrent Transformed Non-Hodgkin Lymphoma / Refractory Anaplastic Large Cell Lymphoma / Refractory Diffuse Large B Cell Lymphoma / Refractory Mantle Cell Lymphoma / Refractory Transformed Non-Hodgkin Lymphoma1
1Active Not RecruitingTreatmentAdvanced Breast Carcinoma / Metastatic Breast Carcinoma / Stage III Breast Cancer AJCC V7 / Stage IIIA Breast Cancer AJCC v7 / Stage IIIB Breast Cancer AJCC v7 / Stage IIIC Breast Cancer AJCC v7 / Stage IV Breast Cancer AJCC v6 and v7 / Triple-Negative Breast Carcinoma1
1Active Not RecruitingTreatmentAdvanced Malignant Solid Neoplasm / Metastatic Malignant Solid Neoplasm / Unresectable Solid Neoplasm1
1Active Not RecruitingTreatmentBRAF V600E Mutation Present / BRAF V600K Mutation Present / Metastatic Malignant Solid Neoplasm / Metastatic Melanoma / Stage III Cutaneous Melanoma AJCC v7 / Stage IIIA Cutaneous Melanoma AJCC v7 / Stage IIIB Cutaneous Melanoma AJCC v7 / Stage IIIC Cutaneous Melanoma AJCC v7 / Stage IV Cutaneous Melanoma AJCC v6 and v7 / Unresectable Solid Neoplasm1
1Active Not RecruitingTreatmentMetastatic Fallopian Tube Serous Adenocarcinoma / Metastatic Malignant Solid Neoplasm / Metastatic Primary Peritoneal Serous Adenocarcinoma / Metastatic Triple-Negative Breast Carcinoma / Platinum-Resistant Fallopian Tube Carcinoma / Platinum-Resistant Ovarian Carcinoma / Platinum-Resistant Primary Peritoneal Carcinoma / Recurrent Breast Carcinoma / Recurrent High Grade Fallopian Tube Serous Adenocarcinoma / Recurrent High Grade Ovarian Serous Adenocarcinoma / Recurrent Primary Peritoneal High Grade Serous Adenocarcinoma / Recurrent Triple-Negative Breast Carcinoma / Refractory Fallopian Tube Serous Adenocarcinoma / Refractory Ovarian Serous Adenocarcinoma / Refractory Primary Peritoneal Serous Adenocarcinoma / Refractory Triple-Negative Breast Carcinoma / Unresectable Fallopian Tube Serous Adenocarcinoma / Unresectable Malignant Solid Neoplasm / Unresectable Primary Peritoneal Serous Adenocarcinoma1
1Active Not RecruitingTreatmentStage III Hypopharyngeal Squamous Cell Carcinoma AJCC v7 / Stage III Laryngeal Squamous Cell Carcinoma AJCC v6 and v7 / Stage III Oral Cavity Squamous Cell Carcinoma AJCC v6 and v7 / Stage III Oropharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IVA Hypopharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IVA Laryngeal Squamous Cell Carcinoma AJCC v7 / Stage IVA Oral Cavity Squamous Cell Carcinoma AJCC v6 and v7 / Stage IVA Oropharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IVB Hypopharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IVB Laryngeal Squamous Cell Carcinoma AJCC v7 / Stage IVB Oral Cavity Squamous Cell Carcinoma AJCC v6 and v7 / Stage IVB Oropharyngeal Squamous Cell Carcinoma AJCC v71
1CompletedBasic ScienceMetastatic Solid Tumors1
1CompletedTreatmentBreast Cancer / Tumors, Solid1
1WithdrawnTreatmentAdult Solid Neoplasm / Estrogen Receptor Negative / Fallopian Tube Serous Neoplasm / HER2/Neu Negative / Ovarian Serous Adenocarcinoma / Ovarian Serous Tumor / Primary Peritoneal Serous Adenocarcinoma / Progesterone Receptor Negative / Recurrent Breast Carcinoma / Recurrent Fallopian Tube Carcinoma / Recurrent Ovarian Carcinoma / Recurrent Primary Peritoneal Carcinoma / Triple-Negative Breast Carcinoma1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.301 mg/mLALOGPS
logP2.31ALOGPS
logP3.43ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)8.51ChemAxon
pKa (Strongest Basic)7.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.25 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity120.84 m3·mol-1ChemAxon
Polarizability46.75 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 March 19, 2008 16:23 / Updated on February 21, 2021 18:52