Details of the Drug

General Information of Drug (ID: DM52IQF)

• Drug Name: BDBM50177012
• Synonyms: CHEMBL3814153; SCHEMBL17519222; BDBM50177012
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 446.5
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C19H22F4N4O2S
  IUPAC Name: 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
  Canonical SMILES: CC(C)[C@@H]1CN(CCN1C2=NC=CC(=N2)C(F)(F)F)C3=CC(=C(C=C3)F)S(=O)(=O)C
  InChI: InChI=1S/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/m0/s1
  InChIKey: YTEDTWJJQBCOTI-HNNXBMFYSA-N
• Cross-matching ID:
  PubChem CID: 118883427
  TTD ID: D0TG1V

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.