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]
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
PubChem CID
16048422
CAS Number
920289-29-8
UNII
WO23I2827Q
DrugBank ID
DB15460
TTD ID
D0C5NP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aggrecanase (ADAMTS5) TTXSU2Y ATS5_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.