Details of the Drug

General Information of Drug (ID: DM63O4F)

Drug Name
PURPUROGALLIN
Synonyms 3tiy; AC1NQYND; BIDD:ER0545
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 220.18
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C11H8O5
IUPAC Name
2,3,4,6-tetrahydroxybenzo[7]annulen-5-one
Canonical SMILES
C1=CC2=CC(=C(C(=C2C(=O)C(=C1)O)O)O)O
InChI
InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
InChIKey
WDGFFVCWBZVLCE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135403797
ChEBI ID
CHEBI:8647
CAS Number
569-77-7
TTD ID
D0R7MJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bcl-x messenger RNA (BCL2L1 mRNA) TTRE6AX B2CL1_HUMAN Inhibitor [1]
L-selectin (SELL) TT2IYXF LYAM1_HUMAN Inhibitor [2]
P-selectin (SELP) TTE5VG0 LYAM3_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
P-selectin (SELP) DTT SELP 1.72E-04 1.23 0.86
L-selectin (SELL) DTT SELL 3.40E-07 2.19 1.02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery, characterization, and structure-activity relationships studies of proapoptotic polyphenols targeting B-cell lymphocyte/leukemia-2 proteins. J Med Chem. 2003 Sep 25;46(20):4259-64.
2 Rational design of novel, potent small molecule pan-selectin antagonists. J Med Chem. 2007 Mar 22;50(6):1101-15.