Details of the Drug

General Information of Drug (ID: DMEL28G)

• Drug Name: BDBM50177019
• Synonyms: CHEMBL3813863; SCHEMBL17519302; BDBM50177019
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 488.5
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C21H27F3N4O4S
  IUPAC Name: [4-[(3S)-4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
  Canonical SMILES: CC(C)[C@H]1CN(CCN1C2=NC=C(C(=N2)C(F)(F)F)CO)C3=CC(=C(C=C3)CO)S(=O)(=O)C
  InChI: InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m1/s1
  InChIKey: FPVIRRAMNBCEDK-QGZVFWFLSA-N
• Cross-matching ID:
  PubChem CID: 118883505
  ChEBI ID: CHEMBL3813863
  TTD ID: D04XII

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Oxysterols receptor LXR-alpha (NR1H3)	TTECBXN	NR1H3_HUMAN	Inhibitor	[1]

References

• [1] Piperazine derivatives as liver X receptor modulators. US10144715.