PSI-697
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- PSI-697
- DrugBank Accession Number
- DB12211
- Background
PSI-697 has been used in trials studying the treatment of Scleritis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 367.83
Monoisotopic: 367.0975211 - Chemical Formula
- C21H18ClNO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- 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 quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Quinoline carboxylic acids
- Direct Parent
- Quinoline carboxylic acids
- Alternative Parents
- Tetralins / Pyridinecarboxylic acids / Chlorobenzenes / Hydroxypyridines / Aryl chlorides / Vinylogous acids / Heteroaromatic compounds / Azacyclic compounds / Carboxylic acids / Monocarboxylic acids and derivatives show 6 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene / Halobenzene / Heteroaromatic compound show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LH1XC916ME
- CAS number
- 851546-61-7
- InChI Key
- DIEPFYNZGUUVHD-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)
- IUPAC Name
- 2-[(4-chlorophenyl)methyl]-3-hydroxy-7H,8H,9H,10H-cyclohexa[h]quinoline-4-carboxylic acid
- SMILES
- OC(=O)C1=C2C=CC3=C(CCCC3)C2=NC(CC2=CC=C(Cl)C=C2)=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 12004316
- PubChem Substance
- 347828493
- ChemSpider
- 10176783
- BindingDB
- 50201984
- ChEMBL
- CHEMBL219046
- ZINC
- ZINC000028603970
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Healthy Volunteers (HV) 2 1 Terminated Not Available Scleritis 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 0.0022 mg/mL ALOGPS logP 5.06 ALOGPS logP 5.86 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 3.46 Chemaxon pKa (Strongest Basic) 2.07 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 70.42 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 100.82 m3·mol-1 Chemaxon Polarizability 38.62 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 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
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-caab122b46b796491e71 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-0009000000-dab46b4f3f55a41c6a96 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-8d25621533a78ae78baa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1209000000-52d025d65a9a295179b9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-3679000000-3a0ef4a7161fb67c4e27 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-16f0ea1dd87330c9be7a 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]- 180.12674 predictedDeepCCS 1.0 (2019) [M+H]+ 182.48474 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.28326 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:37 / Updated at June 12, 2020 16:53