Details of the Drug

General Information of Drug (ID: DM2Z43I)

Drug Name
US9073931, E1
Synonyms
CHEMBL3673668; SCHEMBL15273071; UVRFHLLVIGMMMM-UHFFFAOYSA-N; BDBM168072; US9073931, E1; 1-(2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidin-5-yl)ethanone
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 481.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C21H22F3N5O3S
IUPAC Name
1-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
Canonical SMILES
CC(C)C1C2=NC3=C(N2CCN1C4=NC=C(C(=N4)C(F)(F)F)C(=O)C)C=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C21H22F3N5O3S/c1-11(2)17-19-26-15-6-5-13(33(4,31)32)9-16(15)28(19)7-8-29(17)20-25-10-14(12(3)30)18(27-20)21(22,23)24/h5-6,9-11,17H,7-8H2,1-4H3
InChIKey
UVRFHLLVIGMMMM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71735986
ChEBI ID
CHEMBL3673668
TTD ID
D07QYV
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Liver X receptor modulators. US9073931.