Details of the Drug

General Information of Drug (ID: DMML258)

• Drug Name: US8846654, 251
• Synonyms: BDBM135583; US8846654, 251
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 634.7
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C32H44F2N4O7
  IUPAC Name: 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]piperidine-1-carbaldehyde
  Canonical SMILES: COC1=C(C=CC(=C1)CN2C(=O)C3CC(CCC3N(C2=O)C4CCN(CC4)C=O)OC(CF)CF)OCC(=O)N5CCCCC5
  InChI: InChI=1S/C32H44F2N4O7/c1-43-29-15-22(5-8-28(29)44-20-30(40)36-11-3-2-4-12-36)19-37-31(41)26-16-24(45-25(17-33)18-34)6-7-27(26)38(32(37)42)23-9-13-35(21-39)14-10-23/h5,8,15,21,23-27H,2-4,6-7,9-14,16-20H2,1H3
  InChIKey: NIQRJBGTHGXCJU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 75240056
  TTD ID: D0A5JS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 8 (PDE8)	TTIS4OW	PDE8A_HUMAN	Inhibitor	[1]

References

• [1] Therapeutic applications in the cardiovascular field of quinazolinedione derivatives. US8846654.