CE-224535

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

Identification

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Name
CE-224535
Accession Number
DB12113
Type
Small Molecule
Groups
Investigational
Description

CE-224535 has been used in trials studying the treatment of Osteoarthritis.

Structure
Thumb
Synonyms
Not Available
External IDs
CE 224,535 / CE-224,535
Categories
UNII
T8B02RAU3C
CAS number
724424-43-5
Weight
Average: 480.95
Monoisotopic: 480.1775624
Chemical Formula
C22H29ClN4O6
InChI Key
FUCKCIVGBCBZNP-MRXNPFEDSA-N
InChI
InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m1/s1
IUPAC Name
2-chloro-5-{4-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILES
COC[C@H](O)CN1C(=O)C=NN(C1=O)C1=CC=C(Cl)C(=C1)C(=O)NCC1(O)CCCCCC1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11547499
PubChem Substance
347828414
ChemSpider
9722278
BindingDB
50352039
ChEMBL
CHEMBL1823817

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHealthy Volunteers / Rheumatoid Arthritis1
1CompletedTreatmentRheumatoid Arthritis1
2TerminatedTreatmentOsteoarthritis (OA)1
2, 3CompletedTreatmentRheumatoid Arthritis1

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 Solubility0.0785 mg/mLALOGPS
logP1.19ALOGPS
logP1.75ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)13.02ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area131.77 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity121.18 m3·mol-1ChemAxon
Polarizability49.05 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
2-halobenzoic acids and derivatives
Alternative Parents
Benzamides / Benzoyl derivatives / Chlorobenzenes / 1,2,4-triazines / Aryl chlorides / Vinylogous halides / Tertiary alcohols / Heteroaromatic compounds / Secondary carboxylic acid amides / Secondary alcohols
show 9 more
Substituents
2-halobenzoic acid or derivatives / Benzamide / Benzoyl / Halobenzene / Chlorobenzene / Aryl chloride / Aryl halide / Triazine / 1,2,4-triazine / Tertiary alcohol
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:22 / Updated on June 04, 2019 07:32