Spebrutinib

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

Identification

Name
Spebrutinib
Accession Number
DB11764
Type
Small Molecule
Groups
Investigational
Description

Spebrutinib has been used in trials studying the treatment of Rheumatoid Arthritis, Lymphoma, Large B-Cell, Diffuse, and Leukemia Lymphocytic Chronic B-Cell.

Structure
Thumb
Synonyms
Not Available
External IDs
AVL-292 / CC-292
Categories
UNII
DRU6NG543J
CAS number
1202757-89-8
Weight
Average: 423.448
Monoisotopic: 423.170667751
Chemical Formula
C22H22FN5O3
InChI Key
KXBDTLQSDKGAEB-UHFFFAOYSA-N
InChI
InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
IUPAC Name
N-{3-[(5-fluoro-2-{[4-(2-methoxyethoxy)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
SMILES
COCCOC1=CC=C(NC2=NC=C(F)C(NC3=CC=CC(NC(=O)C=C)=C3)=N2)C=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
59174488
PubChem Substance
347828118
ChemSpider
29361342
ChEMBL
CHEMBL3301625

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentLeukemia Lymphocytic Chronic B-Cell1
1Active Not RecruitingTreatmentLymphoma, Large B-Cell, Diffuse (DLBCL)1
1CompletedNot AvailableHealthy Volunteers1
1CompletedTreatmentB Cell Non-Hodgkin's Lymphoma / Chronic Lymphocytic Leukaemia (CLL) / Waldenström's Macroglobulinemia (WM)1
1CompletedTreatmentHealthy Volunteers1
1CompletedTreatmentLeukemia Lymphocytic Chronic B-Cell1
1CompletedTreatmentRelapsed/Refractory B-cell Lymphoma1
2CompletedTreatmentRheumatoid Arthritis1

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 Solubility0.0102 mg/mLALOGPS
logP4.15ALOGPS
logP4.13ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)13.88ChemAxon
pKa (Strongest Basic)2.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area97.4 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity117.19 m3·mol-1ChemAxon
Polarizability44.25 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Anilides
Alternative Parents
Aniline and substituted anilines / N-arylamides / Phenol ethers / Phenoxy compounds / Alkyl aryl ethers / Halopyrimidines / Aminopyrimidines and derivatives / Imidolactams / Aryl fluorides / Heteroaromatic compounds
show 9 more
Substituents
Anilide / Phenoxy compound / Aniline or substituted anilines / N-arylamide / Phenol ether / Alkyl aryl ether / Aminopyrimidine / Halopyrimidine / Aryl fluoride / Aryl halide
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:46 / Updated on November 02, 2018 07:15