Details of the Drug

General Information of Drug (ID: DM6UXZK)

• Drug Name: US9522888, 575
• Synonyms: SCHEMBL15953589; BDBM65249; US9522888, 575
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 409.5
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C22H36NO4P
  IUPAC Name: [(1S,3R)-1-amino-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
  Canonical SMILES: CCCCCC[C@@H]1CCC2=C(C1)C=CC(=C2)[C@@H]3CC[C@](C3)(COP(=O)(O)O)N
  InChI: InChI=1S/C22H36NO4P/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-27-28(24,25)26/h9-10,14,17,21H,2-8,11-13,15-16,23H2,1H3,(H2,24,25,26)/t17-,21-,22+/m1/s1
  InChIKey: BWKSEIHXZRSETR-YHYVQYDKSA-N
• Cross-matching ID:
  PubChem CID: 90342772
  TTD ID: D02WVW

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] Substituted bicyclic compounds. US9522888.