Details of the Drug

General Information of Drug (ID: DMR1Z3I)

• Drug Name: US9522888, 412
• Synonyms: SCHEMBL17511423; BDBM65041; XFNWLBLKUWRFPE-SQGPQFPESA-N; US9522888, 412; ((1R,3S)-1-amino-3-((R)-2-((pentyloxy)methyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)cyclopentyl)methyl dihydrogen phosphate
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 429.4
  Logarithm of the Partition Coefficient (xlogp); -0.9
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C20H32NO7P
  IUPAC Name: [(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate
  Canonical SMILES: CCCCCOC[C@@H]1COC2=C(O1)C=CC(=C2)[C@H]3CC[C@@](C3)(COP(=O)(O)O)N
  InChI: InChI=1S/C20H32NO7P/c1-2-3-4-9-25-12-17-13-26-19-10-15(5-6-18(19)28-17)16-7-8-20(21,11-16)14-27-29(22,23)24/h5-6,10,16-17H,2-4,7-9,11-14,21H2,1H3,(H2,22,23,24)/t16-,17+,20+/m0/s1
  InChIKey: XFNWLBLKUWRFPE-SQGPQFPESA-N
• Cross-matching ID:
  PubChem CID: 118877302
  TTD ID: D0E5OA

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. US10166249.