Details of the Drug

General Information of Drug (ID: DMREVX9)

Drug Name
(5R,6S)-5,6-bis(benzyloxy)cyclohex-2-enone
Synonyms CHEMBL378672; (5R,6S)-5,6-bis(benzyloxy)cyclohex-2-enone; GS416
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) 308.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H20O3
IUPAC Name
(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one
Canonical SMILES
C1C=CC(=O)[C@H]([C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C20H20O3/c21-18-12-7-13-19(22-14-16-8-3-1-4-9-16)20(18)23-15-17-10-5-2-6-11-17/h1-12,19-20H,13-15H2/t19-,20-/m1/s1
InChIKey
PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Cross-matching ID
PubChem CID
11809004
TTD ID
D00DFR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-secretase (GS) TT9W8GU APH1A_HUMAN ; APH1B_HUMAN ; PEN2_HUMAN ; NICA_HUMAN ; PSN1_HUMAN Inhibitor [1]
Presenilin 1 (PSEN1) TTZ3S8C PSN1_HUMAN Inhibitor [1]
Presenilin 2 (PSEN2) TTWN3F4 PSN2_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
Gamma-secretase (GS) DTT APH1A; APH1B; NCSTN; PSENEN; PSEN1 1.47E-02 -0.09 -0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel gamma-secretase inhibitors discovered by library screening of in-house synthetic natural product intermediates. Bioorg Med Chem Lett. 2006 Jul 15;16(14):3813-6.