Details of the Drug

General Information of Drug (ID: DMAPGBF)

• Drug Name: US8592431, 457
• Synonyms: SCHEMBL1374524; SCHEMBL1374521; CHEMBL3651823; LXXPRMLBRPJLIY-RQNOJGIXSA-N; BDBM107466; US8592431, 457; 7-butyl-6-{[3-fluoro-2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-4-[trans-4-(2-hydroxy-2-methylpropoxy)cyclohexyl][1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 614.7
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C33H39FN8O3
  IUPAC Name: 7-butyl-6-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
  Canonical SMILES: CCCCC1=C(C(=O)N(C2=NC=NN12)C3CCC(CC3)OCC(C)(C)O)CC4=C(C=C(C=C4)C5=CC=CC=C5C6=NNN=N6)F
  InChI: InChI=1S/C33H39FN8O3/c1-4-5-10-29-27(17-22-12-11-21(18-28(22)34)25-8-6-7-9-26(25)30-37-39-40-38-30)31(43)41(32-35-20-36-42(29)32)23-13-15-24(16-14-23)45-19-33(2,3)44/h6-9,11-12,18,20,23-24,44H,4-5,10,13-17,19H2,1-3H3,(H,37,38,39,40)
  InChIKey: LXXPRMLBRPJLIY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 59437811
  TTD ID: D0K8EF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetyl-CoA transporter (SLC33A1)	TTLJKZ0	ACATN_HUMAN	Inhibitor	[1]

References

• [1] Fused ring compound and use thereof. US8592431.