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
Thumb
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.

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
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Improve decision support & research outcomes with our structured adverse effects data.
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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

Products2
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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 the Prostate / Prostate Cancer - Recurrent / Stage IV Prostate Cancer1
2CompletedTreatmentColon Cancer Stage IIIa / Colon Cancer Stage IIIb / Colon Cancer Stage IIIc / Recurrent Colon Cancer / Recurrent Rectal Cancer / Stage IIIA Rectal Cancer / Stage IIIB Rectal Cancer / Stage IIIC Rectal Cancer / Stage IVA Colon Cancer / Stage IVA Rectal Cancer / Stage IVB Colon Cancer / Stage IVB Rectal Cancer1
2CompletedTreatmentLiver Cancer1
2CompletedTreatmentMalignant Melanoma of Skin1
2CompletedTreatmentMetastatic Squamous Neck Cancer With Occult Primary Squamous Cell Carcinoma / Recurrent Metastatic Squamous Neck Cancer With Occult Primary / Recurrent Salivary Gland Cancer / Recurrent Squamous Cell Carcinoma of the Hypopharynx / Recurrent Squamous Cell Carcinoma of the Larynx / Recurrent Squamous Cell Carcinoma of the Lip and Oral Cavity / Recurrent Squamous Cell Carcinoma of the Oropharynx / Recurrent Squamous Cell Carcinoma of the Paranasal Sinus and Nasal Cavity / Recurrent Verrucous Carcinoma of the Larynx / Recurrent Verrucous Carcinoma of the Oral Cavity / Stage IV Squamous Cell Carcinoma of the Hypopharynx / Stage IV Squamous Cell Carcinoma of the Larynx / Stage IV Squamous Cell Carcinoma of the Lip and Oral Cavity / Stage IV Squamous Cell Carcinoma of the Oropharynx / Stage IV Verrucous Carcinoma of the Larynx / Stage IV Verrucous Carcinoma of the Oral Cavity / Stage IVA Salivary Gland Cancer / Stage IVA Squamous Cell Carcinoma of the Paranasal Sinus and Nasal Cavity / Stage IVB Salivary Gland Cancer / Stage IVB Squamous Cell Carcinoma of the Paranasal Sinus and Nasal Cavity / Stage IVC Salivary Gland Cancer / Stage IVC Squamous Cell Carcinoma of the Paranasal Sinus and Nasal Cavity1
2CompletedTreatmentNeoplasms, Breast1
2CompletedTreatmentNon-Small Cell Lung Carcinoma (NSCLC)1
2CompletedTreatmentOvarian Cancer1
2CompletedTreatmentRenal Cell Cancer, Recurrent / Stage III Renal Cell Cancer / Stage IV Renal Cell Cancer1
1CompletedTreatmentAcute Undifferentiated Leukemia (AUL) / Adult Acute Megakaryoblastic Leukemia (M7) / Adult Acute Minimally Differentiated Myeloid Leukemia (M0) / Adult Acute Monoblastic Leukemia (M5a) / Adult Acute Monocytic Leukemia (M5b) / Adult Acute Myeloblastic Leukemia With Maturation (M2) / Adult Acute Myeloblastic Leukemia Without Maturation (M1) / Adult Acute Myeloid Leukemia With 11q23 (MLL) Abnormalities / Adult Acute Myeloid Leukemia With Inv(16)(p13;q22) / Adult Acute Myeloid Leukemia With T(15;17)(q22;q12) / Adult Acute Myeloid Leukemia With T(16;16)(p13;q22) / Adult Acute Myeloid Leukemia With T(8;21)(q22;q22) / Adult Acute Myelomonocytic Leukemia (M4) / Adult Acute Promyelocytic Leukemia (M3) / Adult Erythroleukemia (M6a) / Adult Pure Erythroid Leukemia (M6b) / Chronic Myelogenous Leukemia, Blastic Phase / De Novo Myelodysplastic Syndromes / Myelodysplastic Syndromes, Previously Treated / Recurrent Acute Myeloid Leukemia, Adult / Recurrent Adult Acute Lymphoblastic Leukemia (ALL) / Refractory Anemia With Excess Blasts / Refractory Anemia With Excess Blasts in Transformation / Relapsing Chronic Myelogenous Leukemia / Secondary Acute Myeloid Leukemia (Secondary AML, sAML) / Secondary Myelodysplastic Syndromes / Untreated Adult Acute Myeloid Leukemia1

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/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

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