Details of the Drug

General Information of Drug (ID: DM105YR)

Drug Name
Carboxylated glucosamine
Synonyms carboxylated glucosamine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 305.32
Logarithm of the Partition Coefficient (xlogp) -1.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C13H23NO7
IUPAC Name
4-[[(2R,3R,4S,5S,6S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
Canonical SMILES
CC[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)CCC(=O)O)CO)CO
InChI
InChI=1S/C13H23NO7/c1-2-7-8(5-15)21-9(6-16)12(13(7)20)14-10(17)3-4-11(18)19/h7-9,12-13,15-16,20H,2-6H2,1H3,(H,14,17)(H,18,19)/t7-,8-,9+,12+,13+/m1/s1
InChIKey
PTKIBGLZJSEXPT-KOOJSXSQSA-N
Cross-matching ID
PubChem CID
44411803
TTD ID
D03ZDZ

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 Carboxy derivatized glucosamine is a potent inhibitor of matrix metalloproteinase-9 in HT1080 cells. Bioorg Med Chem Lett. 2006 Jun 15;16(12):3105-10.