Details of the Drug

General Information of Drug (ID: DM7AORH)

Drug Name
3,6-Dihydroxy-Xanthene-9-Propionic Acid
Synonyms 3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID; HXP; 3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid; AC1L9MSN; SCHEMBL4315610
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) 286.28
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H14O5
IUPAC Name
3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid
Canonical SMILES
C1=CC2=C(C=C1O)OC3=C(C2CCC(=O)O)C=CC(=C3)O
InChI
InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)
InChIKey
PFQGLFBMMPZYEU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
449159
DrugBank ID
DB01644
TTD ID
D07FGO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutathione reductase (GR) TTEP6RV GSHR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.