Aticaprant

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

Identification

Generic Name
Aticaprant
DrugBank Accession Number
DB12341
Background

Aticaprant has been used in trials studying the health services research and basic science of Anxiety Disorders and Alcohol Dependence.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 418.512
Monoisotopic: 418.20565628
Chemical Formula
C26H27FN2O2
Synonyms
  • BENZAMIDE, 4-(4-(((2S)-2-(3,5-DIMETHYLPHENYL)-1-PYRROLIDINYL)METHYL)PHENOXY)-3-FLUORO-
External IDs
  • CERC-501
  • JSPA 0658
  • JSPA-0658
  • JSPA0658
  • LY 2456302
  • LY-2456302
  • LY2456302

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
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
AlfentanilThe therapeutic efficacy of Alfentanil can be decreased when used in combination with LY-2456302.
BenzhydrocodoneThe therapeutic efficacy of Benzhydrocodone can be decreased when used in combination with LY-2456302.
BuprenorphineThe therapeutic efficacy of Buprenorphine can be decreased when used in combination with LY-2456302.
ButorphanolThe therapeutic efficacy of Butorphanol can be decreased when used in combination with LY-2456302.
CodeineThe therapeutic efficacy of Codeine can be decreased when used in combination with LY-2456302.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Diarylethers / Phenylpyrrolidines / 3-halobenzoic acids and derivatives / Benzamides / m-Xylenes / Benzoyl derivatives / Benzylamines / Phenol ethers / Phenoxy compounds / Phenylmethylamines
show 12 more
Substituents
2-phenylpyrrolidine / 3-halobenzoic acid or derivatives / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzamide
show 31 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
DE4G8X55F5
CAS number
1174130-61-0
InChI Key
ZHPMYDSXGRRERG-DEOSSOPVSA-N
InChI
InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
IUPAC Name
4-(4-{[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzamide
SMILES
CC1=CC(=CC(C)=C1)[C@@H]1CCCN1CC1=CC=C(OC2=CC=C(C=C2F)C(N)=O)C=C1

References

General References
Not Available
PubChem Compound
44129648
PubChem Substance
347828600
ChemSpider
28424203
BindingDB
50358171
ChEMBL
CHEMBL1921847
ZINC
ZINC000043206677
Wikipedia
Aticaprant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3RecruitingTreatmentAnhedonia / Major Depressive Disorder (MDD)2
3RecruitingTreatmentMajor Depressive Disorder (MDD)1
2CompletedHealth Services ResearchANXIETY DISORDERS (or Anxiety and Phobic Neuroses)1
2CompletedTreatmentSmoking2
2TerminatedTreatmentMajor depressive disorder, recurrent episode1

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 Solubility0.000673 mg/mLALOGPS
logP5ALOGPS
logP5.63Chemaxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.87Chemaxon
pKa (Strongest Basic)8.97Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.56 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity122.04 m3·mol-1Chemaxon
Polarizability45.15 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-014i-0000900000-0368cf9346fbc22f32d4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-0019400000-177ae37f537d44f03fcf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxr-0001900000-46d6ce5e2e642864b0a4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gba-0109500000-3d41f2d2ccf93b62500c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1339200000-da5dc6842b35d16a455a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9002100000-cac4e851ae2f58cedbd0
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]-196.14192
predicted
DeepCCS 1.0 (2019)
[M+H]+198.53749
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.45003
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:01 / Updated at January 19, 2024 13:35