PSI-697

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

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
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
PubChem Compound
12004316
PubChem Substance
347828493
ChemSpider
10176783
BindingDB
50201984
ChEMBL
CHEMBL219046
ZINC
ZINC000028603970

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers (HV)2
1TerminatedNot AvailableScleritis1

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 Solubility0.0022 mg/mLALOGPS
logP5.06ALOGPS
logP5.86Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.46Chemaxon
pKa (Strongest Basic)2.07Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area70.42 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity100.82 m3·mol-1Chemaxon
Polarizability38.62 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
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/MSsplash10-014i-0009000000-caab122b46b796491e71
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-0009000000-dab46b4f3f55a41c6a96
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-8d25621533a78ae78baa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1209000000-52d025d65a9a295179b9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-3679000000-3a0ef4a7161fb67c4e27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-16f0ea1dd87330c9be7a
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]-180.12674
predicted
DeepCCS 1.0 (2019)
[M+H]+182.48474
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.28326
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:37 / Updated at June 12, 2020 16:53