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Afimetoran

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

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Identification

Generic Name
Afimetoran
DrugBank Accession Number
DB16580
Background

Afimetoran is an immunomodulator and an antagonist of toll-like receptors 7 and 8.1,2 It is also is under investigation in clinical trial NCT04269356 (Study to Assess the Way the Body Absorbs, Distributes, Breaks Down and Eliminates Radioactive BMS-986256 in Healthy Male Participants).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 444.583
Monoisotopic: 444.263759674
Chemical Formula
C26H32N6O
Synonyms
  • Afimetoran
  • BMS-986256
External IDs
  • BMS 986256
  • BMS-986256
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action

Afimetoran acts as an antagonist of TLR 7/8.1

TargetActionsOrganism
AToll-like receptor 7
antagonist
Humans
AToll-like receptor 8
antagonist
Humans
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
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
LXP7MZL0VF
CAS number
2171019-55-7
InChI Key
SNFVHLQYHFQOEP-UHFFFAOYSA-N
InChI
InChI=1S/C26H32N6O/c1-15(2)24-20-11-19(18-7-9-31(10-8-18)13-23(27)33)5-6-22(20)30-25(24)21-12-32-26(28-14-29-32)17(4)16(21)3/h5-6,11-12,14-15,18,30H,7-10,13H2,1-4H3,(H2,27,33)
IUPAC Name
2-[4-(2-{7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-3-(propan-2-yl)-1H-indol-5-yl)piperidin-1-yl]acetamide
SMILES
CC(C)C1=C(NC2=CC=C(C=C12)C1CCN(CC(N)=O)CC1)C1=CN2N=CN=C2C(C)=C1C

References

General References
  1. Bristol-Myers Squibb: Investor Series [Link]
  2. MedKoo Biosciences: Afimetoran [Link]
BindingDB
273241

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2RecruitingTreatmentSystemic Lupus Erythematosus1somestatusstop reasonjust information to hide
1CompletedBasic ScienceHealthy Volunteers (HV)1somestatusstop reasonjust information to hide
1CompletedDiagnosticHealthy Volunteers (HV)1somestatusstop reasonjust information to hide
1CompletedPreventionHealthy Volunteers (HV)1somestatusstop reasonjust information to hide
1CompletedTreatmentCutaneous Lupus Erythematosus (CLE)1somestatusstop reasonjust information to hide

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
logP4.26Chemaxon
pKa (Strongest Acidic)15.77Chemaxon
pKa (Strongest Basic)7.59Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area92.31 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity143.75 m3·mol-1Chemaxon
Polarizability51.31 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0002-0000900000-07a1f83e3a2963dafded
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0300900000-25b780bf7b3cb2ebc89b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-3001900000-cb4e71ff6335826c775c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-2cf2370a7c1de035f6c0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9208200000-8c8e97da381a5a0a4e7e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0lfv-2108900000-cef14d1fbc96c802c899
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Toll-like receptor 7
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Antagonist
General Function
Endosomal receptor that plays a key role in innate and adaptive immunity (PubMed:14976261, PubMed:32433612). Controls host immune response against pathogens through recognition of uridine-containing single strand RNAs (ssRNAs) of viral origin or guanosine analogs (PubMed:12738885, PubMed:27742543, PubMed:31608988, PubMed:32706371, PubMed:35477763). Upon binding to agonists, undergoes dimerization that brings TIR domains from the two molecules into direct contact, leading to the recruitment of TIR-containing downstream adapter MYD88 through homotypic interaction (PubMed:27742543). In turn, the Myddosome signaling complex is formed involving IRAK4, IRAK1, TRAF6, TRAF3 leading to activation of downstream transcription factors NF-kappa-B and IRF7 to induce pro-inflammatory cytokines and interferons, respectively (PubMed:27742543, PubMed:32706371)
Specific Function
Double-stranded rna binding
Gene Name
TLR7
Uniprot ID
Q9NYK1
Uniprot Name
Toll-like receptor 7
Molecular Weight
120920.8 Da
References
  1. Bristol-Myers Squibb: Investor Series [Link]
Details2. Toll-like receptor 8
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Antagonist
General Function
Endosomal receptor that plays a key role in innate and adaptive immunity (PubMed:25297876, PubMed:32433612). Controls host immune response against pathogens through recognition of RNA degradation products specific to microorganisms that are initially processed by RNASET2 (PubMed:31778653). Recognizes GU-rich single-stranded RNA (GU-rich RNA) derived from SARS-CoV-2, SARS-CoV-1 and HIV-1 viruses (PubMed:33718825). Upon binding to agonists, undergoes dimerization that brings TIR domains from the two molecules into direct contact, leading to the recruitment of TIR-containing downstream adapter MYD88 through homotypic interaction (PubMed:23520111, PubMed:25599397, PubMed:26929371, PubMed:33718825). In turn, the Myddosome signaling complex is formed involving IRAK4, IRAK1, TRAF6, TRAF3 leading to activation of downstream transcription factors NF-kappa-B and IRF7 to induce pro-inflammatory cytokines and interferons, respectively (PubMed:16737960, PubMed:17932028, PubMed:29155428)
Specific Function
Dna binding
Gene Name
TLR8
Uniprot ID
Q9NR97
Uniprot Name
Toll-like receptor 8
Molecular Weight
119826.82 Da
References
  1. Bristol-Myers Squibb: Investor Series [Link]

Drug created at February 09, 2021 19:30 / Updated at February 24, 2021 23:07