Details of the Drug

General Information of Drug (ID: DMXR5SZ)

• Drug Name: US9216972, 67
• Synonyms: SCHEMBL1810811; CHEMBL3900885; BDBM197667; US9216972, 67
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 499.4
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C25H17F4N3O4
  IUPAC Name: 1-[8-fluoro-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid
  Canonical SMILES: C1CC2=C(ON=C2C3=CC(=C(C=C31)N4CC(C4)C(=O)O)F)C5=C(C(=NO5)C6=CC=CC=C6)C(F)(F)F
  InChI: InChI=1S/C25H17F4N3O4/c26-17-9-16-13(8-18(17)32-10-14(11-32)24(33)34)6-7-15-21(16)31-35-22(15)23-19(25(27,28)29)20(30-36-23)12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,33,34)
  InChIKey: TTXDTJUDJNHFLR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 67170110
  TTD ID: D09RDP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sphingosine-1-phosphate receptor 3 (S1PR3)	TTDYP7I	S1PR3_HUMAN	Inhibitor	[1]

References

• [1] Tricyclic heterocyclic compounds. US9216972.