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
Structure
3D MOL 2D MOL
#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 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
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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