Details of the Drug

General Information of Drug (ID: DMKSJE3)

• Drug Name: 7-hydroxy-1,2,9,9a-tetrahydrofluoren-3-one
• Synonyms: CHEMBL377622; 7-hydroxy-1,2,9,9a-tetrahydrofluoren-3-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 200.23
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C13H12O2
  IUPAC Name: 7-hydroxy-1,2,9,9a-tetrahydrofluoren-3-one
  Canonical SMILES: C1CC(=O)C=C2C1CC3=C2C=CC(=C3)O
  InChI: InChI=1S/C13H12O2/c14-10-3-4-12-9(6-10)5-8-1-2-11(15)7-13(8)12/h3-4,6-8,14H,1-2,5H2
  InChIKey: TVWXDDLDMKKZJT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44412953
  TTD ID: D01AHL

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 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

References

• [1] The discovery of tetrahydrofluorenones as a new class of estrogen receptor beta-subtype selective ligands. Bioorg Med Chem Lett. 2006 Jul 1;16(13):3489-94.