Rimacalib

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Rimacalib
Accession Number
DB12571
Type
Small Molecule
Groups
Investigational
Description

Rimacalib has been used in trials studying the treatment of Rheumatoid Arthritis (RA).

Structure
Thumb
Synonyms
Not Available
External IDs
SMP-114
Categories
Not Available
UNII
BZ76J3N815
CAS number
215174-50-8
Weight
Average: 394.45
Monoisotopic: 394.18050416
Chemical Formula
C22H23FN4O2
InChI Key
MYTIJGWONQOOLC-HNNXBMFYSA-N
InChI
InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1
IUPAC Name
N-{3-[(1S)-1-{2-fluoro-[1,1'-biphenyl]-4-yl}ethyl]-1,2-oxazol-5-yl}morpholine-4-carboximidamide
SMILES
C[C@H](C1=NOC(NC(=N)N2CCOCC2)=C1)C1=CC=C(C(F)=C1)C1=CC=CC=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
9800765
PubChem Substance
347828793
ChemSpider
7976528
ChEMBL
CHEMBL2107772

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentRheumatoid 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 Solubility0.0462 mg/mLALOGPS
logP3.71ALOGPS
logP4.02ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)5.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.38 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity121.27 m3·mol-1ChemAxon
Polarizability42.22 Å3ChemAxon
Number of Rings4ChemAxon
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, 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Monocyclic monoterpenoids / Aromatic monoterpenoids / Fluorobenzenes / Morpholines / Aryl fluorides / Isoxazoles / Heteroaromatic compounds / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds
show 4 more
Substituents
Biphenyl / P-cymene / Aromatic monoterpenoid / Monocyclic monoterpenoid / Monoterpenoid / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Oxazinane
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:56 / Updated on June 04, 2019 07:40