Details of the Drug

General Information of Drug (ID: DMLJU5P)

• Drug Name: BDBM50080570
• Synonyms: CHEMBL3126605; SCHEMBL16055394; BDBM50080570
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 468.5
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C25H32N4O5
  IUPAC Name: N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[2-(2-methylpropyl)pyridin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
  Canonical SMILES: CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC=C3)CC(C)C)C)OC[C@H](CNC(=O)CO)O
  InChI: InChI=1S/C25H32N4O5/c1-5-17-10-19(9-16(4)23(17)33-14-21(31)12-27-22(32)13-30)24-28-25(34-29-24)18-6-7-26-20(11-18)8-15(2)3/h6-7,9-11,15,21,30-31H,5,8,12-14H2,1-4H3,(H,27,32)/t21-/m0/s1
  InChIKey: FIZLCOHGMMUGTO-NRFANRHFSA-N
• Cross-matching ID:
  PubChem CID: 76325532
  TTD ID: D0HW8T

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.