This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
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
Structure for ITI-214 (DB15039)
- Weight
- Average: 507.573
Monoisotopic: 507.218286648 - Chemical Formula
- C29H26FN7O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- 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
- External Links
- ChemSpider
- 35308202
- BindingDB
- 50150119
- ChEMBL
- CHEMBL3769414
- ZINC
- ZINC000142626599
- PDBe Ligand
- 4QJ
- PDB Entries
- 5b25
Clinical Trials
- Clinical Trials
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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 0.0466 mg/mL ALOGPS logP 5.04 ALOGPS logP 7.1 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 16.82 Chemaxon pKa (Strongest Basic) 2.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 78.65 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 154.78 m3·mol-1 Chemaxon Polarizability 54.23 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at May 20, 2019 14:44 / Updated at June 12, 2020 16:53