Ispinesib

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

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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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Ispinesib MesylateR6ZMD4UH3D514820-03-2MRKSDPIHUJSKRA-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
ChemSpider
5254395
BindingDB
50431891
ChEBI
94692
ChEMBL
CHEMBL228814
ZINC
ZINC000011680799
PDBe Ligand
G7X
PDB Entries
4a5y / 4ap0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAdenocarcinoma of Prostate / Recurrent Prostate Cancer / Stage IV Prostate Cancer1
2CompletedTreatmentBreast Neoplasms1
2CompletedTreatmentLiver Cancer1
2CompletedTreatmentMelanoma1
2CompletedTreatmentNon-Small Cell Lung Cancer (NSCLC)1

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 Solubility0.00122 mg/mLALOGPS
logP4.71ALOGPS
logP5.53Chemaxon
logS-5.6ALOGPS
pKa (Strongest Basic)9.77Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area79 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity151.42 m3·mol-1Chemaxon
Polarizability56.32 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-014i-0612090000-7e812b2d8bbf019e3ece
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1508190000-875090343362366e0209
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-016u-7905100000-1da159f7c04dfb987f2f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-0009100000-b8faff8cc4da17197a90
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-9220010000-292f3ec4619900d44b23
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9302100000-54a079968bd4201fcf28
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-212.097
predicted
DeepCCS 1.0 (2019)
[M+H]+214.49255
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.40508
predicted
DeepCCS 1.0 (2019)

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