NAV

CE-224535

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

Identification

Generic Name
CE-224535
DrugBank Accession Number
DB12113
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 480.95
Monoisotopic: 480.1775624
Chemical Formula
C22H29ClN4O6
Synonyms
Not Available
External IDs
  • CE 224,535
  • CE-224,535
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Pharmacology

Indication

Not Available

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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 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
1,2,4-triazine / 2-halobenzoic acid or derivatives / Alcohol / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzamide / Benzoyl / Carboxamide group
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
T8B02RAU3C
CAS number
724424-43-5
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRheumatoid Arthritis1
2TerminatedTreatmentOsteoarthritis (OA)1
1CompletedNot AvailableHealthy Volunteers (HV) / Rheumatoid Arthritis1
1CompletedTreatmentRheumatoid 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/MSsplash10-01q9-0000900000-8549cff9b7023a2ecc9a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9001500000-2aaabe6a60a2743cc614
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-ca6c2ef0d57acc68cd7a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pt-0001900000-eedac35ff65882990f4f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-26d96813eb61d03cf87f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-054k-3953500000-4c759db30388afa40ad8
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]-213.40523
predicted
DeepCCS 1.0 (2019)
[M+H]+215.80078
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.7133
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:22 / Updated at June 12, 2020 16:53