Details of the Drug

General Information of Drug (ID: DM149IX)

• Drug Name: 5-(2-1H-indenyl)-1,3-benzodioxole
• Synonyms: CHEMBL229139; 5-(2-1H-indenyl)-1,3-benzodioxole; BDBM50217118

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); 236.26
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H12O2
  IUPAC Name: 5-(1H-inden-2-yl)-1,3-benzodioxole
  Canonical SMILES: C1C2=CC=CC=C2C=C1C3=CC4=C(C=C3)OCO4
  InChI: InChI=1S/C16H12O2/c1-2-4-12-8-14(7-11(12)3-1)13-5-6-15-16(9-13)18-10-17-15/h1-7,9H,8,10H2
  InChIKey: JPKHJTXWUUOHEF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44424411
  TTD ID: D07OAV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_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
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

References

• [1] 'Bridged' stilbene derivatives as selective cyclooxygenase-1 inhibitors. Bioorg Med Chem. 2007 Sep 15;15(18):6109-18.