Details of the Drug

General Information of Drug (ID: DM2R94W)

Drug Name
PMID21536437C15c
Synonyms GTPL8553; BDBM50345537
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 540.1
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H38ClN3O5S
IUPAC Name
N-[4-[[4-[2-(4-chloro-2-methylphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]-N-hydroxyformamide
Canonical SMILES
CC1=C(C=CC(=C1)Cl)CCC2CCN(CC2)S(=O)(=O)CC3(CCN(CC3)C(=O)C4CCC4)N(C=O)O
InChI
InChI=1S/C26H38ClN3O5S/c1-20-17-24(27)8-7-22(20)6-5-21-9-13-29(14-10-21)36(34,35)18-26(30(33)19-31)11-15-28(16-12-26)25(32)23-3-2-4-23/h7-8,17,19,21,23,33H,2-6,9-16,18H2,1H3
InChIKey
SIXCEPSXNLUZTE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
54585928
TTD ID
D0FD9M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aggrecanase (ADAMTS5) TTXSU2Y ATS5_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 Orally active achiral N-hydroxyformamide inhibitors of ADAM-TS4 (aggrecanase-1) and ADAM-TS5 (aggrecanase-2) for the treatment of osteoarthritis. Bioorg Med Chem Lett. 2011 Jun 1;21(11):3301-6.