Details of the Drug

General Information of Drug (ID: DMJNOB9)

• Drug Name: BDBM50080559
• Synonyms: CHEMBL3126433; SCHEMBL16055655; BDBM50080559
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 480.6
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C26H32N4O5
  IUPAC Name: N-[(2S)-3-[4-[5-(2-cyclopentylpyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
  Canonical SMILES: CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC=C3)C4CCCC4)C)OC[C@H](CNC(=O)CO)O
  InChI: InChI=1S/C26H32N4O5/c1-3-17-11-20(10-16(2)24(17)34-15-21(32)13-28-23(33)14-31)25-29-26(35-30-25)19-8-9-27-22(12-19)18-6-4-5-7-18/h8-12,18,21,31-32H,3-7,13-15H2,1-2H3,(H,28,33)/t21-/m0/s1
  InChIKey: XRJPXSNXMMSPIZ-NRFANRHFSA-N
• Cross-matching ID:
  PubChem CID: 76325522
  TTD ID: D0R7ED

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] Pyridin-4-yl derivatives. US9617250.