NAV

Rabusertib

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

Identification

Generic Name
Rabusertib
DrugBank Accession Number
DB11662
Background

Rabusertib has been used in trials studying the treatment of Cancer, Solid Tumors, Advanced Cancer, Pancreatic Neoplasms, and Non Small Cell Lung Cancer.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 436.31
Monoisotopic: 435.090603
Chemical Formula
C18H22BrN5O3
Synonyms
  • Rabusertib
External IDs
  • IC-83
  • LY-2603618
  • LY2603618
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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.
DrugInteraction
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Rabusertib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Rabusertib is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Rabusertib is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Rabusertib is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Rabusertib 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 n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-phenylureas
Alternative Parents
Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Toluenes / Bromobenzenes / Aryl bromides / Pyrazines / Imidolactams / Morpholines / Heteroaromatic compounds
show 10 more
Substituents
Alkyl aryl ether / Amine / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Bromobenzene / Carbonic acid derivative / Carbonyl group / Dialkyl ether
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3S9L1NU6U7
CAS number
911222-45-2
InChI Key
SYYBDNPGDKKJDU-ZDUSSCGKSA-N
InChI
InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1
IUPAC Name
3-(5-bromo-4-methyl-2-{[(2S)-morpholin-2-yl]methoxy}phenyl)-1-(5-methylpyrazin-2-yl)urea
SMILES
CC1=NC=C(NC(=O)NC2=C(OC[C@@H]3CNCCO3)C=C(C)C(Br)=C2)N=C1

References

General References
Not Available
PubChem Compound
11955855
PubChem Substance
347828031
ChemSpider
10130131
ChEBI
124917
ChEMBL
CHEMBL3039517
ZINC
ZINC000070466463

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentNon-Small Cell Lung Cancer (NSCLC)1
1CompletedTreatmentAdvanced Malignant Neoplasm1
1CompletedTreatmentCancer2
1CompletedTreatmentSolid Tumors1
1, 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
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0236 mg/mLALOGPS
logP1.43ALOGPS
logP2.01Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)10.47Chemaxon
pKa (Strongest Basic)8.19Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area97.4 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity107.24 m3·mol-1Chemaxon
Polarizability40.68 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-2974300000-7703038de58cf2d9955e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f9i-0926600000-1d9f9a1150810dd92e32
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01p9-2902300000-d7c61bb3d5112f0924fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-1911000000-1bed0ed33a100a61f4b9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fsr-8709200000-c3b921c9bfa29e88b215
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9517200000-7c7f08df0441f8281043
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]-188.05951
predicted
DeepCCS 1.0 (2019)
[M+H]+190.41751
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.99681
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:38 / Updated at February 21, 2021 18:53