Details of the Drug

General Information of Drug (ID: DMKLCZF)

• Drug Name: US9216972, 94
• Synonyms: SCHEMBL1815648; CHEMBL3893505; HJNGPEXUUTVSJW-UHFFFAOYSA-N; BDBM197671; US9216972, 94; 2-amino-2-methyl-4-(3-(5-phenyl-4-(trifluoromethyl)isoxazol-3-yl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)butanoic acid
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 497.5
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C26H22F3N3O4
  IUPAC Name: 2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid
  Canonical SMILES: CC(CCC1=CC2=C(C=C1)C3=NOC(=C3CC2)C4=NOC(=C4C(F)(F)F)C5=CC=CC=C5)(C(=O)O)N
  InChI: InChI=1S/C26H22F3N3O4/c1-25(30,24(33)34)12-11-14-7-9-17-16(13-14)8-10-18-20(17)31-36-23(18)21-19(26(27,28)29)22(35-32-21)15-5-3-2-4-6-15/h2-7,9,13H,8,10-12,30H2,1H3,(H,33,34)
  InChIKey: HJNGPEXUUTVSJW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 67172159
  TTD ID: D0WA4F

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.