NAV

Ilorasertib

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

Identification

Generic Name
Ilorasertib
DrugBank Accession Number
DB11694
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 488.54
Monoisotopic: 488.143073277
Chemical Formula
C25H21FN6O2S
Synonyms
  • 1-(4-(4-amino-7-(1-(2-hydroxyethyl)-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl)phenyl)-3-(3-fluorophenyl)urea
  • 1-(4-{4-amino-7-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]thieno[3,2-c]pyridine-3-yl}phenyl)-3-(3-fluorophenyl)urea)
  • Ilorasertib
  • Urea, N-(4-(4-amino-7-(1-(2-hydroxyethyl)-1H-pyrazol-4-yl)thieno(3,2-c)pyridin-3-yl)phenyl)-N'-(3-fluorophenyl)-
External IDs
  • A-968660.0
  • ABBOTT-968660
  • ABT-348
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Pharmacology

Indication

Not Available

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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Ilorasertib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Ilorasertib is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Ilorasertib is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Ilorasertib is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Ilorasertib is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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 / Alcohol / Alkanolamine / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6L5D03D975
CAS number
1227939-82-3
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

References

General References
Not Available
PubChem Compound
46207586
PubChem Substance
347828059
ChemSpider
24809095
BindingDB
50381716
ChEMBL
CHEMBL1980297
ZINC
ZINC000063298074

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentAdvanced Malignant Neoplasm1
1CompletedTreatmentAcute Lymphoblastic Leukaemias (ALL) / Acute Myeloid Leukemia / B-Cell Chronic Lymphocytic Leukemia / Chronic Myelogenous Leukemia (CML) / Myelodysplastic Syndrome1
1CompletedTreatmentAdvanced Solid Tumors1
1CompletedTreatmentMetastatic Cancer / Solid Tumors / Unresectable Malignant Neoplasm1

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/MSsplash10-000i-0400900000-166d69d0c2496f2ee7a6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900700000-57cb35609243eef9aa2f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8i-0109200000-b638fd6894a0c095e4c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-1209300000-60761d17c8d482d4474d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06sr-1309600000-6ec3015aafdd98f614fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03y3-4403900000-d0d2ea5c7191f55d4c4e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-207.41086
predicted
DeepCCS 1.0 (2019)
[M+H]+209.80644
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.71896
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:40 / Updated at November 16, 2022 21:59