Ispinesib
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Ispinesib
- DrugBank Accession Number
- DB06188
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 517.07
Monoisotopic: 516.229204 - Chemical Formula
- C30H33ClN4O2
- Synonyms
- Ispinesib
- External IDs
- CK-0238273
- SB-715992
Pharmacology
- Indication
Investigated for use/treatment in breast cancer, lung cancer, solid tumors, renal cell carcinoma, pediatric indications, ovarian cancer, and head and neck cancer.
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AKinesin-like protein KIF11 inhibitorHumans - 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. View sample adverse effects data in our new Data Library!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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Ispinesib Mesylate R6ZMD4UH3D 514820-03-2 MRKSDPIHUJSKRA-HZPIKELBSA-N
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n,n-dialkyl-p-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Toluenes
- Direct Parent
- N,N-dialkyl-p-toluamides
- Alternative Parents
- Quinazolines / Benzamides / Benzoyl derivatives / Pyrimidones / Aryl chlorides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Amino acids and derivatives / Lactams / Azacyclic compounds show 6 more
- Substituents
- Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzamide / Benzoic acid or derivatives / Benzoyl / Carboxamide group show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BKT5F9C2NI
- CAS number
- 336113-53-2
- InChI Key
- QJZRFPJCWMNVAV-HHHXNRCGSA-N
- InChI
- InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
- IUPAC Name
- N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
- SMILES
- CC(C)[C@@H](N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=CC(Cl)=CC=C2C(=O)N1CC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 5254395
- BindingDB
- 50431891
- ChEBI
- 94692
- ChEMBL
- CHEMBL228814
- ZINC
- ZINC000011680799
- PDBe Ligand
- G7X
- PDB Entries
- 4a5y / 4ap0
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Completed Treatment Adenocarcinoma of Prostate / Recurrent Prostate Cancer / Stage IV Prostate Cancer 1 somestatus stop reason just information to hide 2 Completed Treatment Breast Neoplasms 1 somestatus stop reason just information to hide 2 Completed Treatment Liver Cancer 1 somestatus stop reason just information to hide 2 Completed Treatment Melanoma 1 somestatus stop reason just information to hide 2 Completed Treatment Non-Small Cell Lung Cancer (NSCLC) 1 somestatus stop reason just information to hide
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 0.00122 mg/mL ALOGPS logP 4.71 ALOGPS logP 5.53 Chemaxon logS -5.6 ALOGPS pKa (Strongest Basic) 9.77 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 79 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 151.42 m3·mol-1 Chemaxon Polarizability 56.32 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.097 predictedDeepCCS 1.0 (2019) [M+H]+ 214.49255 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.40508 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsKinesin-like protein KIF11
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Motor protein required for establishing a bipolar spindle and thus contributing to chromosome congression during mitosis (PubMed:19001501, PubMed:37728657). Required in non-mitotic cells for transport of secretory proteins from the Golgi complex to the cell surface (PubMed:23857769)
- Specific Function
- ATP binding
- Gene Name
- KIF11
- Uniprot ID
- P52732
- Uniprot Name
- Kinesin-like protein KIF11
- Molecular Weight
- 119158.025 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at March 19, 2008 16:16 / Updated at August 27, 2024 19:14