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
  ChEBI ID: CHEMBL3814153
  TTD ID: D0TG1V
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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.