Details of the Drug

General Information of Drug (ID: DMP0TBO)

• Drug Name: US9006244, E2b
• Synonyms: CHEMBL3672845; SCHEMBL15273196; US9006244, E2b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 469.5
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C20H22F3N5O3S
  IUPAC Name: [(1S)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
  Canonical SMILES: CC(C)[C@H]1C2=NC3=C(N2CCN1C4=NC=CC(=N4)C(F)(F)F)C=C(C(=C3)CO)S(=O)(=O)C
  InChI: InChI=1S/C20H22F3N5O3S/c1-11(2)17-18-25-13-8-12(10-29)15(32(3,30)31)9-14(13)27(18)6-7-28(17)19-24-5-4-16(26-19)20(21,22)23/h4-5,8-9,11,17,29H,6-7,10H2,1-3H3/t17-/m0/s1
  InChIKey: CABUZECPUSGGRX-KRWDZBQOSA-N
• Cross-matching ID:
  PubChem CID: 71735264
  ChEBI ID: CHEMBL3672845
  TTD ID: D07QIZ

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] Liver X receptor modulators. US9006244.