Details of the Drug

General Information of Drug (ID: DMVB42P)

• Drug Name: US8975409, Example 13
• Synonyms: SCHEMBL14839321; CHEMBL3703198; US8975409, Example 13; BDBM149706
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 590.7
  Logarithm of the Partition Coefficient (xlogp); 6.5
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C34H39FN2O6
  IUPAC Name: 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid
  Canonical SMILES: CCC(CC)CC1(CCN(CC1)C(=O)NC2=CC(=CC(=C2)OC3=CC=C(C=C3)F)OC4=CC=C(C=C4)C5(CC5)C(=O)O)O
  InChI: InChI=1S/C34H39FN2O6/c1-3-23(4-2)22-33(41)15-17-37(18-16-33)32(40)36-26-19-29(21-30(20-26)43-28-11-7-25(35)8-12-28)42-27-9-5-24(6-10-27)34(13-14-34)31(38)39/h5-12,19-21,23,41H,3-4,13-18,22H2,1-2H3,(H,36,40)(H,38,39)
  InChIKey: UZPSRIVFHKJDOL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 89484778
  TTD ID: D0C4AW

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.