Details of the Drug

General Information of Drug (ID: DM5BUXZ)

Drug Name
10-Acetyl-1,8-dihydroxy-10H-anthracen-9-one
Synonyms
10-Acetyl dithranol; CCRIS 2039; CHEMBL339332; 3022-61-5; 10-Acetyl-1,8-dihydroxy-10H-anthracen-9-one; 9(10H)-Anthracenone, 10-acetyl-1,8-dihydroxy-; 10-Acetylanthraline; AC1MIVB6; SCHEMBL10630399; DTXSID30184322; 1,8-Dihydroxy-10-acetylanthrone; JLVFGQSHNYEUIN-UHFFFAOYSA-N; 1,8-dihydroxy-10-acetyl anthrone; ZINC13606543; BDBM50060870
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) 268.26
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H12O4
IUPAC Name
10-acetyl-1,8-dihydroxy-10H-anthracen-9-one
Canonical SMILES
CC(=O)C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O
InChI
InChI=1S/C16H12O4/c1-8(17)13-9-4-2-6-11(18)14(9)16(20)15-10(13)5-3-7-12(15)19/h2-7,13,18-19H,1H3
InChIKey
JLVFGQSHNYEUIN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3080591
CAS Number
3022-61-5
TTD ID
D08FPY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase (5-LOX) TT2J34L LOX5_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
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 4.15E-01 -0.06 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Simple analogues of anthralin: unusual specificity of structure and antiproliferative activity. J Med Chem. 1997 Nov 7;40(23):3773-80.