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
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).

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Contraindications & Blackbox Warnings
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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
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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 Tumor (GIST)1
2TerminatedTreatmentNon-Hodgkin's lymphomas transformed recurrent / 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 (DLBCL) / Refractory Mantle Cell Lymphoma / Refractory Transformed Non-Hodgkin Lymphoma1
1Active Not RecruitingTreatmentAdvanced Malignant Solid Tumor / Metastatic Malignant Solid Neoplasms / Unresectable Solid Tumor1
1Active Not RecruitingTreatmentBRAF V600E mutation positive / BRAF V600K Mutation Present / Metastatic Malignant Solid Neoplasms / 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 Tumor1
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

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/MSsplash10-03di-0212900000-0f148441526f419abc04
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090700000-cdbcd9cccc61fe48eca9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-0393600000-1d6a10440e0184a3fed3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0398800000-53003586d24f81de7e9c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0k9l-1819100000-aa5567bfc811004fecff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0nn9-1976200000-95646ac2c9e98e69622e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-226.3186903
predicted
DarkChem Lite v0.1.0
[M-H]-196.75487
predicted
DeepCCS 1.0 (2019)
[M+H]+226.1604903
predicted
DarkChem Lite v0.1.0
[M+H]+199.11287
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.4188903
predicted
DarkChem Lite v0.1.0
[M+Na]+206.21378
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:23 / Updated at February 21, 2021 18:52