NAV

AGG-523

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

Identification

Generic Name
AGG-523
DrugBank Accession Number
DB15460
Background

AGG-523 is under investigation in clinical trial NCT00380900 (Study Evaluating the Safety, Tolerability, Pharmacokinetics and Pharmacodynamics of Multiple Ascending Doses in Healthy subjects and in subjects with osteoarthritis).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 476.548
Monoisotopic: 476.211135585
Chemical Formula
C28H29FN2O4
Synonyms
Not Available
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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
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
WO23I2827Q
CAS number
920289-29-8
InChI Key
JWQMTWCFNZSLNR-DEOSSOPVSA-N
InChI
InChI=1S/C28H29FN2O4/c1-28(2,18-19-8-14-23(29)15-9-19)31-27(35)24(16-17-25(32)33)30-26(34)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t24-/m0/s1
IUPAC Name
(4S)-4-({[1,1'-biphenyl]-4-yl}formamido)-4-{[1-(4-fluorophenyl)-2-methylpropan-2-yl]carbamoyl}butanoic acid
SMILES
CC(C)(CC1=CC=C(F)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)C1=CC=C(C=C1)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
13176829

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers (HV)1
1CompletedTreatmentHealthy Volunteers (HV) / Osteoarthritis (OA)1
1CompletedTreatmentOsteoarthritis (OA)2

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 Solubility0.000355 mg/mLALOGPS
logP4.05ALOGPS
logP4.66Chemaxon
logS-6.1ALOGPS
pKa (Strongest Acidic)4.25Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area95.5 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity131.9 m3·mol-1Chemaxon
Polarizability50.96 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/MSsplash10-0lgi-0901400000-7c6a9e0087a03dd90c67
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05o3-0089300000-b49bf3b6bd63d94bf6cf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05o0-0910000000-3fdb524ae02e6b6e6864
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-8092600000-a29c5fef5cfe8a0135df
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0900100000-bb3721c640e86d771bbf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pvl-6960200000-706db96b2956d554fb48
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:35 / Updated at June 12, 2020 16:53