ITI-214

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

Identification

Generic Name
ITI-214
DrugBank Accession Number
DB15039
Background

ITI-214 is under investigation in clinical trial NCT03489772 (Study of ITI-214 in Healthy Volunteers to Determine CNS Engagement).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 507.573
Monoisotopic: 507.218286648
Chemical Formula
C29H26FN7O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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

Chemical Identifiers

UNII
3GBO34D1BE
CAS number
1160521-50-5
InChI Key
BBIPVJCGIASXJB-PKTZIBPZSA-N
InChI
InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1
IUPAC Name
(11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-2,5,9-trien-7-one
SMILES
CN1C2=N[C@@H]3CCC[C@@H]3N2C2=NN(CC3=CC=C(C=C3)C3=NC(F)=CC=C3)C(NC3=CC=CC=C3)=C2C1=O

References

General References
Not Available
ChemSpider
35308202
BindingDB
50150119
ChEMBL
CHEMBL3769414
ZINC
ZINC000142626599
PDBe Ligand
4QJ
PDB Entries
5b25

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Volunteers (HV)1
1TerminatedNot AvailableSchizophrenia1
1, 2CompletedTreatmentHearth Failure With Reduced Ejection Fraction (HFrEF)1
1, 2CompletedTreatmentParkinson'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 Solubility0.0466 mg/mLALOGPS
logP5.04ALOGPS
logP7.1Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)16.82Chemaxon
pKa (Strongest Basic)2.82Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area78.65 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity154.78 m3·mol-1Chemaxon
Polarizability54.23 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0a4i-0000090000-f58bbbd6cfac241b4c00
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-3000900000-5e6f2ece5380a4818798
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000290000-37330b939452b9139300
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000310000-93f60506d636f90c51eb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0673-4887930000-aecf4e2ebb280df1961c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4s-0102920000-1d65b07a43ef67ded022
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:44 / Updated at June 12, 2020 16:53