Aticaprant
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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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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAlfentanil The therapeutic efficacy of Alfentanil can be decreased when used in combination with LY-2456302. Benzhydrocodone The therapeutic efficacy of Benzhydrocodone can be decreased when used in combination with LY-2456302. Buprenorphine The therapeutic efficacy of Buprenorphine can be decreased when used in combination with LY-2456302. Butorphanol The therapeutic efficacy of Butorphanol can be decreased when used in combination with LY-2456302. Codeine The 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
- External Links
- PubChem Compound
- 44129648
- PubChem Substance
- 347828600
- ChemSpider
- 28424203
- BindingDB
- 50358171
- ChEMBL
- CHEMBL1921847
- ZINC
- ZINC000043206677
- Wikipedia
- Aticaprant
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Recruiting Treatment Anhedonia / Major Depressive Disorder (MDD) 2 3 Recruiting Treatment Major Depressive Disorder (MDD) 1 2 Completed Health Services Research ANXIETY DISORDERS (or Anxiety and Phobic Neuroses) 1 2 Completed Treatment Smoking 2 2 Terminated Treatment Major depressive disorder, recurrent episode 1
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
Property Value Source Water Solubility 0.000673 mg/mL ALOGPS logP 5 ALOGPS logP 5.63 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 13.87 Chemaxon pKa (Strongest Basic) 8.97 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.56 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 122.04 m3·mol-1 Chemaxon Polarizability 45.15 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-0368cf9346fbc22f32d4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-0019400000-177ae37f537d44f03fcf Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-0001900000-46d6ce5e2e642864b0a4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0gba-0109500000-3d41f2d2ccf93b62500c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1339200000-da5dc6842b35d16a455a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9002100000-cac4e851ae2f58cedbd0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.14192 predictedDeepCCS 1.0 (2019) [M+H]+ 198.53749 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.45003 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:01 / Updated at January 19, 2024 13:35