Details of the Drug

General Information of Drug (ID: DM0P4V6)

• Drug Name: L-454560
• Synonyms: MK-0359; UNII-G6GSO9SDNJ; L-454560; G6GSO9SDNJ; 346629-30-9; CHEMBL372575; Quinoline, 6-(1-methyl-1-(methylsulfonyl)ethyl)-8-(3-((1E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-(methylsulfonyl)phenyl)ethenyl)phenyl)-; SCHEMBL4027148; GTPL9852; MolPort-042-665-643; ZINC3964061; BDBM50174022; MK0359; KB-78879; L-454,560; 8-(3-(2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-(methylsulfonyl)phenyl)vinyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 587.7
  Logarithm of the Partition Coefficient (xlogp); 5.6
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C31H29N3O5S2
  IUPAC Name: 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole
  Canonical SMILES: CC1=NOC(=N1)/C(=C/C2=CC(=CC=C2)C3=C4C(=CC(=C3)C(C)(C)S(=O)(=O)C)C=CC=N4)/C5=CC=C(C=C5)S(=O)(=O)C
  InChI: InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3/b28-17+
  InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
• Cross-matching ID:
  PubChem CID: 9853498
  CAS Number: 346629-30-9
  TTD ID: D0JD4C

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]
Phosphodiesterase 4B (PDE4B)	TTVIAT9	PDE4B_HUMAN	Inhibitor	[1]
Phosphodiesterase 4D (PDE4D)	TTSKMI8	PDE4D_HUMAN	Inhibitor	[1]

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
Phosphodiesterase 4B (PDE4B)	DTT	PDE4B	2.75E-01	-0.13	-0.3

References

• [1] The discovery and synthesis of highly potent subtype selective phosphodiesterase 4D inhibitors. Bioorg Med Chem Lett. 2010 Sep 15;20(18):5502-5.