Onalespib

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

Identification

Name
Onalespib
Accession Number
DB06306
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
AT13387 / ATI-13387X / ATI13387X
Categories
UNII
Q7Y33N57ZZ
CAS number
912999-49-6
Weight
Average: 409.53
Monoisotopic: 409.23654187
Chemical Formula
C24H31N3O3
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

Pharmacology

Indication

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

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
ChemSpider
10129992
BindingDB
50005782
ChEBI
140592
ChEMBL
CHEMBL1214827
HET
XJX
PDB Entries
2xjx

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentHuman Papillomavirus Infections / Stage III Hypopharyngeal Squamous Cell Carcinoma / Stage III Hypopharyngeal Squamous Cell Carcinoma AJCC v7 / Stage III Laryngeal Squamous Cell Carcinoma / Stage III Laryngeal Squamous Cell Carcinoma AJCC v6 and v7 / Stage III Oral Cavity Squamous Cell Carcinoma / Stage III Oral Cavity Squamous Cell Carcinoma AJCC v6 and v7 / Stage III Oropharyngeal Squamous Cell Carcinoma / Stage III Oropharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IVA Hypopharyngeal Squamous Cell Carcinoma / Stage IVA Hypopharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IVA Laryngeal Squamous Cell Carcinoma / Stage IVA Laryngeal Squamous Cell Carcinoma AJCC v7 / Stage IVA Oral Cavity Squamous Cell Carcinoma / Stage IVA Oral Cavity Squamous Cell Carcinoma AJCC v6 and v7 / Stage IVA Oropharyngeal Squamous Cell Carcinoma / Stage IVA Oropharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IVB Hypopharyngeal Squamous Cell Carcinoma / Stage IVB Hypopharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IVB Laryngeal Squamous Cell Carcinoma / Stage IVB Laryngeal Squamous Cell Carcinoma AJCC v7 / Stage IVB Oral Cavity Squamous Cell Carcinoma / Stage IVB Oral Cavity Squamous Cell Carcinoma AJCC v6 and v7 / Stage IVB Oropharyngeal Squamous Cell Carcinoma / Stage IVB Oropharyngeal Squamous Cell Carcinoma AJCC v71
1CompletedBasic ScienceMetastatic Solid Tumors1
1CompletedTreatmentCancer, Breast / Tumors, Solid1
1RecruitingTreatmentAdult Solid Neoplasm / Advanced Malignant Solid Neoplasm / Metastatic Malignant Solid Neoplasm / Metastatic Solid Neoplasm / Unresectable Solid Neoplasm1
1RecruitingTreatmentBRAF V600E Mutation Present / BRAF V600K Mutation Present / Metastatic Malignant Solid Neoplasm / Metastatic Melanoma / Metastatic Solid Neoplasm / Recurrent Malignant Solid Neoplasm / Recurrent Melanoma / Recurrent Solid Neoplasm / Solid Neoplasms / Stage III Cutaneous Melanoma AJCC v7 / Stage IIIA Cutaneous Melanoma AJCC v7 / Stage IIIA Skin Melanoma / Stage IIIB Cutaneous Melanoma AJCC v7 / Stage IIIB Skin Melanoma / Stage IIIC Cutaneous Melanoma AJCC v7 / Stage IIIC Skin Melanoma / Stage IV Cutaneous Melanoma AJCC v6 and v7 / Stage IV Skin Melanoma / Stages III Skin Melanoma / Unresectable Solid Neoplasm1
1RecruitingTreatmentEstrogen Receptor Negative / HER2/Neu Negative / High Grade Fallopian Tube Serous Adenocarcinoma / High Grade Ovarian Serous Adenocarcinoma / Metastatic Malignant Solid Neoplasm / Metastatic Solid Neoplasm / Primary Peritoneal High Grade Serous Adenocarcinoma / Progesterone Receptor Negative / Recurrent Breast Carcinoma / Recurrent Fallopian Tube Carcinoma / Recurrent Ovarian Carcinoma / Recurrent Primary Peritoneal Carcinoma / Triple-Negative Breast Carcinoma / Unresectable Malignant Solid Neoplasm / Unresectable Solid Neoplasm1
1RecruitingTreatmentEstrogen Receptor Negative / HER2/Neu Negative / Progesterone Receptor Negative / Recurrent Breast Carcinoma / Stage III Breast Cancer / Stage III Breast Cancer AJCC V7 / Stage IIIA Breast Cancer / Stage IIIA Breast Cancer AJCC v7 / Stage IIIB Breast Cancer / Stage IIIB Breast Cancer AJCC v7 / Stage IIIC Breast Cancer / Stage IIIC Breast Cancer AJCC v7 / Stage IV Breast Cancer / Stage IV Breast Cancer AJCC v6 and v7 / Triple-Negative Breast Carcinoma1
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
1, 2CompletedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
1, 2CompletedTreatmentProstate Cancer1
2CompletedTreatmentGastrointestinal Stromal Tumors (GISTs)1
2RecruitingTreatmentALK positive / Anaplastic Large Cell Lymphoma, ALK-Positive / BCL6 Positive / Recurrent Anaplastic Large Cell Lymphoma / Recurrent Diffuse Large B-Cell Lymphoma / Recurrent Mantle Cell Lymphoma / Refractory Anaplastic Large Cell Lymphoma / Refractory Diffuse Large B Cell Lymphoma / Refractory Mantle Cell Lymphoma1

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

Taxonomy

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
Salicylamide / Benzamide / Cumene / Isoindoline / Isoindole / Isoindole or derivatives / Phenylpropane / Benzoyl / Resorcinol / 1-hydroxy-2-unsubstituted benzenoid
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on March 19, 2008 10:23 / Updated on August 02, 2018 05:35