NAV

CERC-301

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
3D
Similar Structures
Weight
Average: 358.417
Monoisotopic: 358.18050416
Chemical Formula
C19H23FN4O2
Synonyms
Not Available
External IDs
  • MK-0657
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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
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
PubChem Compound
11394238
PubChem Substance
347828372
ChemSpider
9569140
BindingDB
50385169
ChEMBL
CHEMBL2068839
ZINC
ZINC000006716889
Wikipedia
Rislenemdaz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMajor Depressive Disorder (MDD)2
1CompletedTreatmentMajor Depressive Disorder (MDD)1
1CompletedTreatmentParkinson'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
PropertyValueSource
Water Solubility0.134 mg/mLALOGPS
logP2.78ALOGPS
logP2.63Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.63Chemaxon
pKa (Strongest Basic)3.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area67.35 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity98.25 m3·mol-1Chemaxon
Polarizability38.06 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0a4i-2903000000-b5b127c9a0a26f643fb2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2791000000-873c8d81d02671a5550e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0489000000-95ce8bca546b943aa983
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-0900000000-3b04118501a52be78552
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-3923000000-7067158aeff8e3a94bec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053u-1893000000-af94e5c050345f24079f
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]-192.80016
predicted
DeepCCS 1.0 (2019)
[M+H]+195.15816
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.13286
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:17 / Updated at June 12, 2020 16:53