Details of the Drug

General Information of Drug (ID: DM9V6YK)

Drug Name
PMID15055993C1a
Synonyms GTPL6514; BDBM50131385
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): 0 Molecular Weight (mw) 424.4
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C18H20N2O8S
IUPAC Name
(2R,3R,4R,5S)-N,3,4,5-tetrahydroxy-1-(4-phenoxyphenyl)sulfonylpiperidine-2-carboxamide
Canonical SMILES
C1[C@@H]([C@H]([C@@H]([C@@H](N1S(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C(=O)NO)O)O)O
InChI
InChI=1S/C18H20N2O8S/c21-14-10-20(15(18(24)19-25)17(23)16(14)22)29(26,27)13-8-6-12(7-9-13)28-11-4-2-1-3-5-11/h1-9,14-17,21-23,25H,10H2,(H,19,24)/t14-,15+,16+,17+/m0/s1
InChIKey
WLWNRAWQDZRXMB-YLFCFFPRSA-N
Cross-matching ID
PubChem CID
9910222
TTD ID
D03WJG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-9 (MMP-9) TT6X50U MMP9_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
Matrix metalloproteinase-9 (MMP-9) DTT MMP9 1.12E-10 1.15 3.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Azasugar-based MMP/ADAM inhibitors as antipsoriatic agents. J Med Chem. 2004 Apr 8;47(8):1930-8.