Ilorasertib

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

Identification

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Name
Ilorasertib
Accession Number
DB11694
Type
Small Molecule
Groups
Investigational
Description

Ilorasertib has been used in trials studying the treatment of Myelodysplasia, Solid Neoplasm, Advanced Cancers, Advanced Solid Tumors, and Acute Myelogenous Leukemia, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
A-968660.0 / ABBOTT-968660 / ABT-348
Categories
UNII
6L5D03D975
CAS number
1227939-82-3
Weight
Average: 488.54
Monoisotopic: 488.143073277
Chemical Formula
C25H21FN6O2S
InChI Key
WPHKIQPVPYJNAX-UHFFFAOYSA-N
InChI
InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
IUPAC Name
1-(4-{4-amino-7-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl}phenyl)-3-(3-fluorophenyl)urea
SMILES
NC1=C2C(SC=C2C2=CC=C(NC(=O)NC3=CC(F)=CC=C3)C=C2)=C(C=N1)C1=CN(CCO)N=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46207586
PubChem Substance
347828059
ChemSpider
24809095
BindingDB
50381716
ChEMBL
CHEMBL1980297

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAcute Lymphoblastic Leukaemias (ALL) / Acute Myelogenous Leukaemia (AML) / B-Cell Chronic Lymphocytic Leukemia / Chronic Chronic myelogenous leukemia / Myelodysplasia1
1CompletedTreatmentAdvanced Solid Tumors1
1CompletedTreatmentMetastatic Malignant Neoplasm / Solid Neoplasms / Unresectable Malignant Neoplasm1
2Active Not RecruitingTreatmentAdvanced Cancers1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00695 mg/mLALOGPS
logP3.71ALOGPS
logP3.72ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.28ChemAxon
pKa (Strongest Basic)4.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.09 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity147.93 m3·mol-1ChemAxon
Polarizability50.11 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyrazolylpyridines
Direct Parent
Pyrazolylpyridines
Alternative Parents
N-phenylureas / Thienopyridines / Aminopyridines and derivatives / Fluorobenzenes / Primary aromatic amines / Aryl fluorides / Imidolactams / Thiophenes / Pyrazoles / Heteroaromatic compounds
show 9 more
Substituents
3-pyrazolylpyridine / N-phenylurea / Thienopyridine / Aminopyridine / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Primary aromatic amine
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:40 / Updated on June 04, 2019 07:25