Details of the Drug

General Information of Drug (ID: DMTRZI7)

• Drug Name: US9522888, 695
• Synonyms: SCHEMBL17511431; BDBM258469; US9522888, 695
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 411.5
  Logarithm of the Partition Coefficient (xlogp); -0.3
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C21H34NO5P
  IUPAC Name: [(1R,3S)-1-amino-3-[(6S)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
  Canonical SMILES: CCOCCC[C@@H]1CCC2=C(C1)C=CC(=C2)[C@H]3CC[C@@](C3)(COP(=O)(O)O)N
  InChI: InChI=1S/C21H34NO5P/c1-2-26-11-3-4-16-5-6-18-13-19(8-7-17(18)12-16)20-9-10-21(22,14-20)15-27-28(23,24)25/h7-8,13,16,20H,2-6,9-12,14-15,22H2,1H3,(H2,23,24,25)/t16-,20+,21-/m1/s1
  InChIKey: VHKORLDZIRFKDI-TYCQWZJGSA-N
• Cross-matching ID:
  PubChem CID: 118877309
  TTD ID: D0IL0J

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.