NAV

Rimacalib

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

Identification

Generic Name
Rimacalib
DrugBank Accession Number
DB12571
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 394.45
Monoisotopic: 394.18050416
Chemical Formula
C22H23FN4O2
Synonyms
  • Rimacalib
External IDs
  • SMP 114
  • SMP-114
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Aromatic heteromonocyclic compound / Aromatic monoterpenoid / Aryl fluoride / Aryl halide / Azacycle / Azole / Biphenyl / Dialkyl ether / Ether / Fluorobenzene
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
BZ76J3N815
CAS number
215174-50-8
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
[H][C@@](C)(C1=NOC(NC(=N)N2CCOCC2)=C1)C1=CC=C(C(F)=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
9800765
PubChem Substance
347828793
ChemSpider
7976528
ChEMBL
CHEMBL2107772

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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
Polarizability42.39 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/MSsplash10-0002-0009000000-e8fd9424392ce461938a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0119000000-778c6a7d78578ca1c25a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0019000000-8df291dc5d8c973bd519
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-054p-2369000000-dfa4bf4b15c9a6c807ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pw-2359000000-2ba66151e970859bcd91
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-1944000000-906180cc3adba4325734
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]-197.3355
predicted
DeepCCS 1.0 (2019)
[M+H]+199.6935
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.25645
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:56 / Updated at February 21, 2021 18:53