Details of the Drug

General Information of Drug (ID: DMVTLO0)

Drug Name
PMID18754614C7
Synonyms GTPL3079; BDBM50253938
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 394.3
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H20BrNO2S
IUPAC Name
3-[4-(5-bromothiophen-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol
Canonical SMILES
C1CCN2CC(OCC2C1)(C3=CC=C(C=C3)C4=CC=C(S4)Br)O
InChI
InChI=1S/C18H20BrNO2S/c19-17-9-8-16(23-17)13-4-6-14(7-5-13)18(21)12-20-10-2-1-3-15(20)11-22-18/h4-9,15,21H,1-3,10-12H2
InChIKey
NQOYZHHHGSRJGT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44569287
TTD ID
D04AAT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene synthetase (FDFT1) TTFQEO5 FDFT_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
Squalene synthetase (FDFT1) DTT FDFT1 7.85E-01 -0.09 -0.38
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Lipid-lowering (hetero)aromatic tetrahydro-1,4-oxazine derivatives with antioxidant and squalene synthase inhibitory activity. J Med Chem. 2008 Sep 25;51(18):5861-5.