Details of the Drug

General Information of Drug (ID: DM3VNK0)

• Drug Name: BDBM50080563
• Synonyms: CHEMBL3422425; SCHEMBL16055775; BDBM50080563
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 482.6
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C26H34N4O5
  IUPAC Name: N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[2-(3-methylbutyl)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)CCC(C)C)C)OC[C@H](CNC(=O)CO)O
  InChI: InChI=1S/C26H34N4O5/c1-5-18-11-20(10-17(4)24(18)34-15-22(32)13-28-23(33)14-31)25-29-26(35-30-25)19-8-9-27-21(12-19)7-6-16(2)3/h8-12,16,22,31-32H,5-7,13-15H2,1-4H3,(H,28,33)/t22-/m0/s1
  InChIKey: PFJWQQDDQKRIRR-QFIPXVFZSA-N
• Cross-matching ID:
  PubChem CID: 86299710
  TTD ID: D0EP8Y

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.