Details of the Drug

General Information of Drug (ID: DM93DYT)

Drug Name
2-methoxy-3,4-methylenedioxybenzophenone
Synonyms
872881-74-8; (4-methoxybenzo[d][1,3]dioxol-5-yl)(phenyl)methanone; 2-methoxy-3,4-methylenedioxybenzophenone; CHEMBL497717; CTK3C4926; SUKAEERDMQPLMM-UHFFFAOYSA-; DTXSID20475539; AKOS027335527; 4-Methoxy-5-benzoyl-1,3-benzodioxole; Methanone, (4-methoxy-1,3-benzodioxol-5-yl)phenyl-
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) 256.25
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H12O4
IUPAC Name
(4-methoxy-1,3-benzodioxol-5-yl)-phenylmethanone
Canonical SMILES
COC1=C(C=CC2=C1OCO2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H12O4/c1-17-14-11(7-8-12-15(14)19-9-18-12)13(16)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKey
SUKAEERDMQPLMM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11999967
CAS Number
872881-74-8
TTD ID
D0H5II

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_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
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Phenolic compounds from the roots of Lindera fruticosa. J Nat Prod. 2006 May;69(5):853-5.