Details of the Drug

General Information of Drug (ID: DM4S5DF)

• Drug Name: US8975409, Comparative compound B
• Synonyms: SCHEMBL5912478; CHEMBL3401375; BDBM149711; US8975409, Comparative compound B
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 414.5
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C24H31FN2O3
  IUPAC Name: 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
  Canonical SMILES: CCC(CC)CC1(CCN(CC1)C(=O)NC2=CC(=CC=C2)OC3=CC=C(C=C3)F)O
  InChI: InChI=1S/C24H31FN2O3/c1-3-18(4-2)17-24(29)12-14-27(15-13-24)23(28)26-20-6-5-7-22(16-20)30-21-10-8-19(25)9-11-21/h5-11,16,18,29H,3-4,12-15,17H2,1-2H3,(H,26,28)
  InChIKey: QDTNDGDKXXSUJU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 23071856
  TTD ID: D0T8FV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sphingosine-1-phosphate receptor 2 (S1PR2)	TTVSMOH	S1PR2_HUMAN	Inhibitor	[1]

References

• [1] Phenyl derivative. US8975409.