Details of the Drug

General Information of Drug (ID: DM5D892)

Drug Name
L-791943
Synonyms L-791943; CHEMBL286224; SCHEMBL12013401; BDBM50113425; 4-{2-(3,4-Bis-difluoromethoxy-phenyl)-2-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-phenyl]-ethyl}-pyridin-1-ol anion
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): 3 Molecular Weight (mw) 573.4
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C24H17F10NO4
IUPAC Name
2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
Canonical SMILES
C1=CC(=CC=C1C(CC2=CC=[N+](C=C2)[O-])C3=CC(=C(C=C3)OC(F)F)OC(F)F)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C24H17F10NO4/c25-20(26)38-18-6-3-15(12-19(18)39-21(27)28)17(11-13-7-9-35(37)10-8-13)14-1-4-16(5-2-14)22(36,23(29,30)31)24(32,33)34/h1-10,12,17,20-21,36H,11H2
InChIKey
VIOWRSXFEPSZFI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9808191
TTD ID
D0V1IM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 4A (PDE4A) TTZ97H5 PDE4A_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
Phosphodiesterase 4A (PDE4A) DTT PDE4A 9.26E-01 -3.01E-03 -0.01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of L-791,943: a potent, selective, non emetic and orally active phosphodiesterase-4 inhibitor. Bioorg Med Chem Lett. 2002 Jun 3;12(11):1457-61.