Details of the Drug

General Information of Drug (ID: DMUY8MP)

Drug Name
L-746530
Synonyms L-746530; CHEMBL207057; BDBM50182300
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) 472.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C27H21FN2O5
IUPAC Name
7-[[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile
Canonical SMILES
C1[C@H]2CO[C@H](O2)C[C@@]1(C3=CC(=CC(=C3)F)OCC4=CC5=NC(=CC(=C5C=C4)C6=COC=C6)C#N)O
InChI
InChI=1S/C27H21FN2O5/c28-19-6-18(27(31)10-22-15-34-26(11-27)35-22)7-21(8-19)33-13-16-1-2-23-24(17-3-4-32-14-17)9-20(12-29)30-25(23)5-16/h1-9,14,22,26,31H,10-11,13,15H2/t22-,26+,27-/m0/s1
InChIKey
GZOVJNIKHQXVIU-FDJWOJMMSA-N
Cross-matching ID
PubChem CID
44410706
TTD ID
D06DCK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LOX-5 messenger RNA (ALOX5 mRNA) TTSJ6Q4 LOX5_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
LOX-5 messenger RNA (ALOX5 mRNA) DTT ALOX5 9.43E-03 0.14 0.28
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Substituted coumarins as potent 5-lipoxygenase inhibitors. Bioorg Med Chem Lett. 2006 May 1;16(9):2528-31.