General Information of Drug (ID: DMP0TBO)

Drug Name
US9006244, E2b
Synonyms CHEMBL3672845; SCHEMBL15273196; US9006244, E2b
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#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
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Liver X receptor modulators. US9006244.