Details of the Drug

General Information of Drug (ID: DM3MAEQ)

Drug Name
3,4,6-Trihydroxy-2-(4-hydroxy-phenyl)-inden-1-one
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) 270.24
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H10O5
IUPAC Name
4,6-dihydroxy-2-(4-hydroxyphenyl)indene-1,3-dione
Canonical SMILES
C1=CC(=CC=C1C2C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O
InChI
InChI=1S/C15H10O5/c16-8-3-1-7(2-4-8)12-14(19)10-5-9(17)6-11(18)13(10)15(12)20/h1-6,12,16-18H
InChIKey
GXKXWCKNQMYETG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10308184
TTD ID
D00FPJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_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
Estrogen receptor beta (ESR2) DTT ESR2 2.09E-01 -0.06 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Estrogen receptor ligands: design and synthesis of new 2-arylindene-1-ones. Bioorg Med Chem Lett. 2005 Jun 15;15(12):3137-42.