CERC-301
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- CERC-301
- DrugBank Accession Number
- DB12063
- Background
Mk 0657 has been used in trials studying the treatment of Major Depressive Disorder.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 358.417
Monoisotopic: 358.18050416 - Chemical Formula
- C19H23FN4O2
- Synonyms
- Not Available
- External IDs
- MK-0657
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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.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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzyloxycarbonyls
- Direct Parent
- Benzyloxycarbonyls
- Alternative Parents
- Piperidinecarboxylic acids / Toluenes / Aminopyrimidines and derivatives / Heteroaromatic compounds / Carbamate esters / Azacyclic compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds show 2 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Benzyloxycarbonyl / Carbamic acid ester / Carbonyl group / Heteroaromatic compound show 13 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5HAM167S5T
- CAS number
- 808732-98-1
- InChI Key
- RECBFDWSXWAXHY-IAGOWNOFSA-N
- InChI
- InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
- IUPAC Name
- (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-{[(pyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate
- SMILES
- CC1=CC=C(COC(=O)N2CC[C@H](CNC3=NC=CC=N3)[C@H](F)C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11394238
- PubChem Substance
- 347828372
- ChemSpider
- 9569140
- BindingDB
- 50385169
- ChEMBL
- CHEMBL2068839
- ZINC
- ZINC000006716889
- Wikipedia
- Rislenemdaz
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Major Depressive Disorder (MDD) 2 1 Completed Treatment Major Depressive Disorder (MDD) 1 1 Completed Treatment Parkinson's Disease (PD) 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 0.134 mg/mL ALOGPS logP 2.78 ALOGPS logP 2.63 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 15.63 Chemaxon pKa (Strongest Basic) 3.42 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.35 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 98.25 m3·mol-1 Chemaxon Polarizability 38.06 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes 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 splash10-0a4i-2903000000-b5b127c9a0a26f643fb2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-2791000000-873c8d81d02671a5550e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-0489000000-95ce8bca546b943aa983 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-0900000000-3b04118501a52be78552 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-3923000000-7067158aeff8e3a94bec Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053u-1893000000-af94e5c050345f24079f 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]- 192.80016 predictedDeepCCS 1.0 (2019) [M+H]+ 195.15816 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.13286 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:17 / Updated at June 12, 2020 16:53