NOP-1A

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

Identification

Generic Name
NOP-1A
DrugBank Accession Number
DB15208
Background

NOP-1A is under investigation in clinical trial NCT01198197 (PET Brain and Whole Body Distribution Studies for Nociceptin/Orphanin FQ Peptide (NOP) Receptor Using [11C]NOP-1A).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 420.52
Monoisotopic: 420.168305585
Chemical Formula
C22H26F2N2O2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
DQY244459T
CAS number
1283095-70-4
InChI Key
MZBCQWLYUQJXKA-KRWDZBQOSA-N
InChI
InChI=1S/C22H26F2N2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/t17-/m0/s1
IUPAC Name
(2S)-2-({2'-fluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-yl}methyl)-3-(2-fluorophenyl)-N-methylpropanamide
SMILES
CNC(=O)[C@H](CN1CCC2(CC1)OCCC1=C2SC(F)=C1)CC1=CC=CC=C1F

References

General References
Not Available
ChemSpider
28525910
BindingDB
50400872
ChEMBL
CHEMBL2088033
ZINC
ZINC000072317631

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
0CompletedBasic ScienceAlcohol Use Disorders (AUD)1
0CompletedBasic ScienceCocaine Use Disorders1
0CompletedBasic ScienceHealthy Subjects (HS)1
0CompletedDiagnosticAnxiety / Depression / Pain1

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 Solubility0.00134 mg/mLALOGPS
logP3.35ALOGPS
logP3.46Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)15.21Chemaxon
pKa (Strongest Basic)8.71Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area41.57 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity109.53 m3·mol-1Chemaxon
Polarizability42.77 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-00di-0001900000-791af4e19635ed0208a8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-1009400000-00dc8eee26105370e1fa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-022c-0009500000-9ac36b0307a37825bf7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-9005100000-5869366042dcc80a3a92
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00r6-3294100000-291ea947ff849bf7726e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9013000000-eec3ea06e0203f19ebd5
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:00 / Updated at June 12, 2020 16:53