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
Structure for Onalespib (DB06306)
- 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).
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- ChemSpider
- 10129992
- BindingDB
- 50005782
- ChEBI
- 140592
- ChEMBL
- CHEMBL1214827
- ZINC
- ZINC000043208226
- PDBe Ligand
- XJX
- PDB Entries
- 2xjx
Clinical Trials
- Clinical Trials
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
Property Value Source Water Solubility 0.301 mg/mL ALOGPS logP 2.31 ALOGPS logP 3.43 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 8.51 Chemaxon pKa (Strongest Basic) 7.78 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 67.25 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 120.84 m3·mol-1 Chemaxon Polarizability 46.75 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at March 19, 2008 16:23 / Updated at February 21, 2021 18:52