Details of the Drug

General Information of Drug (ID: DMVMIBY)

Drug Name

AGG-523

Synonyms

PF-5212371, WAY-266523

Indication

Disease Entry	ICD 11	Status	REF
Osteoarthritis	FA00-FA05	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

476.5

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C28H29FN2O4
IUPAC Name: (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
Canonical SMILES: CC(C)(CC1=CC=C(C=C1)F)NC(=O)[C@H](CCC(=O)O)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3
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
InChIKey: JWQMTWCFNZSLNR-DEOSSOPVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

ICD Disease Classification

15 Disease of the musculoskeletal system/connective tissue

Disease Class

ICD-11: FA20 Rheumatoid arthritis

The Studied Tissue

Synovial tissue

The Studied Disease

Osteoarthritis [ICD-11:FA20]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Aggrecanase (ADAMTS5)	DTT	ADAMTS5	6.40E-01	0.24	0.26

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT00454298) Study Evaluating AGG-523 in Subjects With Severe Osteoarthritis Requiring Total Knee Replacement. U.S. National Institutes of Health.
2	Elevated aggrecanase activity in a rat model of joint injury is attenuated by an aggrecanase specific inhibitor. Osteoarthritis Cartilage. 2011 Mar;19(3):315-23.